propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate

C26H33N5O6 — CID 5005210

IUPACpropan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)CNC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)nc(C)c2C(=O)OC(C)C)CC1C
InChIInChI=1S/C26H33N5O6/c1-6-36-20(32)14-27-26(35)31-13-12-30(15-17(31)4)24(33)22-21(25(34)37-16(2)3)18(5)28-23(29-22)19-10-8-7-9-11-19/h7-11,16-17H,6,12-15H2,1-5H3,(H,27,35)
InChIKeyXNJURGBFFDEZMW-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.44
Rot. Bonds7

About propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate

propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (PubChem CID 5005210) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
PubChem CID5005210
Molecular FormulaC26H33N5O6
Molecular Weight511.58 g/mol
Exact Mass511.24
IUPAC Namepropan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)CNC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)nc(C)c2C(=O)OC(C)C)CC1C
InChIInChI=1S/C26H33N5O6/c1-6-36-20(32)14-27-26(35)31-13-12-30(15-17(31)4)24(33)22-21(25(34)37-16(2)3)18(5)28-23(29-22)19-10-8-7-9-11-19/h7-11,16-17H,6,12-15H2,1-5H3,(H,27,35)
InChIKeyXNJURGBFFDEZMW-UHFFFAOYSA-N
XLogP2.44
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 3956482
ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4676226
prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
CID 3967450
prop-2-enyl 4-[4-(3-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4040554
ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 3579196
propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3536312
propan-2-yl 4-[4-[(3-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3367924
ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497
ethyl 4-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 4284784
2-methylpropyl 4-methyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 3639040
benzyl 2,4-dimethyl-6-[3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 3901755
prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 42742233

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (CID 5005210) is propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate is CCOC(=O)CNC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)nc(C)c2C(=O)OC(C)C)CC1C.
What is the InChIKey of propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The InChIKey is XNJURGBFFDEZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O6/c1-6-36-20(32)14-27-26(35)31-13-12-30(15-17(31)4)24(33)22-21(25(34)37-16(2)3)18(5)28-23(29-22)19-10-8-7-9-11-19/h7-11,16-17H,6,12-15H2,1-5H3,(H,27,35).
What are the key properties of propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 5005210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).