tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate

C18H27ClN4O2 — CID 133419762

IUPACtert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
SMILESCN(c1cc(Cl)nc(C2CC2)n1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27ClN4O2/c1-18(2,3)25-17(24)23-9-7-13(8-10-23)22(4)15-11-14(19)20-16(21-15)12-5-6-12/h11-13H,5-10H2,1-4H3
InChIKeyLDMHNBVCRDAICK-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate

tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate (PubChem CID 133419762) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
PubChem CID133419762
Molecular FormulaC18H27ClN4O2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC Nametert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
SMILESCN(c1cc(Cl)nc(C2CC2)n1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27ClN4O2/c1-18(2,3)25-17(24)23-9-7-13(8-10-23)22(4)15-11-14(19)20-16(21-15)12-5-6-12/h11-13H,5-10H2,1-4H3
InChIKeyLDMHNBVCRDAICK-UHFFFAOYSA-N
XLogP3.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
CID 71648561
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[[5-(hydroxymethyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 91234537
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
methyl 2,4-dimethyl-6-[methyl-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 163389430
tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 87139798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate (CID 133419762) is tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate is CN(c1cc(Cl)nc(C2CC2)n1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate?
The InChIKey is LDMHNBVCRDAICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c1-18(2,3)25-17(24)23-9-7-13(8-10-23)22(4)15-11-14(19)20-16(21-15)12-5-6-12/h11-13H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate has a molecular weight of 366.89 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 133419762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).