tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid

C49H54Cl2N10O6 — CID 166681179

IUPACtert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN(C(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2C(C)(C)C)nc(Cl)n1)c1cccc2ccccc12.O=C(Nc1cccc2ccccc12)c1cc(N2CCN(C(=O)O)CC2)nc(Cl)n1
InChIInChI=1S/C29H36ClN5O3.C20H18ClN5O3/c1-28(2,3)23-18-34(27(37)38-29(4,5)6)15-16-35(23)24-17-21(31-26(30)32-24)25(36)33(7)22-14-10-12-19-11-8-9-13-20(19)22;21-19-23-16(12-17(24-19)25-8-10-26(11-9-25)20(28)29)18(27)22-15-7-3-5-13-4-1-2-6-14(13)15/h8-14,17,23H,15-16,18H2,1-7H3;1-7,12H,8-11H2,(H,22,27)(H,28,29)
InChIKeyVJOMJUGXYJDJNO-UHFFFAOYSA-N
MW949.94 g/mol
LogP9.37
Rot. Bonds6

About tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid

tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 166681179) has the molecular formula C49H54Cl2N10O6 and a molecular weight of 949.94 g/mol. Its IUPAC name is tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID166681179
Molecular FormulaC49H54Cl2N10O6
Molecular Weight949.94 g/mol
Exact Mass948.36
IUPAC Nametert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN(C(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2C(C)(C)C)nc(Cl)n1)c1cccc2ccccc12.O=C(Nc1cccc2ccccc12)c1cc(N2CCN(C(=O)O)CC2)nc(Cl)n1
InChIInChI=1S/C29H36ClN5O3.C20H18ClN5O3/c1-28(2,3)23-18-34(27(37)38-29(4,5)6)15-16-35(23)24-17-21(31-26(30)32-24)25(36)33(7)22-14-10-12-19-11-8-9-13-20(19)22;21-19-23-16(12-17(24-19)25-8-10-26(11-9-25)20(28)29)18(27)22-15-7-3-5-13-4-1-2-6-14(13)15/h8-14,17,23H,15-16,18H2,1-7H3;1-7,12H,8-11H2,(H,22,27)(H,28,29)
InChIKeyVJOMJUGXYJDJNO-UHFFFAOYSA-N
XLogP9.37
TPSA177.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.94
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate
CID 177318011
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]quinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 177172655
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 6-[2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]quinolin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 177173370
tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 175301075
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid
CID 174687269
(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97176306
2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 129217054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 166681179) is tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid is CN(C(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2C(C)(C)C)nc(Cl)n1)c1cccc2ccccc12.O=C(Nc1cccc2ccccc12)c1cc(N2CCN(C(=O)O)CC2)nc(Cl)n1.
What is the InChIKey of tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is VJOMJUGXYJDJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O3.C20H18ClN5O3/c1-28(2,3)23-18-34(27(37)38-29(4,5)6)15-16-35(23)24-17-21(31-26(30)32-24)25(36)33(7)22-14-10-12-19-11-8-9-13-20(19)22;21-19-23-16(12-17(24-19)25-8-10-26(11-9-25)20(28)29)18(27)22-15-7-3-5-13-4-1-2-6-14(13)15/h8-14,17,23H,15-16,18H2,1-7H3;1-7,12H,8-11H2,(H,22,27)(H,28,29).
What are the key properties of tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid?
tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 949.94 g/mol, XLogP of 9.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 166681179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).