tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate

C17H22ClN5O3 — CID 164918124

IUPACtert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate
SMILESCc1nc(Cl)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)[nH]c2n1
InChIInChI=1S/C17H22ClN5O3/c1-10-19-13(18)11-9-12(15(24)21-14(11)20-10)22-5-7-23(8-6-22)16(25)26-17(2,3)4/h9H,5-8H2,1-4H3,(H,19,20,21,24)
InChIKeyCNGHWJUDIBTCFH-UHFFFAOYSA-N
MW379.85 g/mol
LogP2.34
Rot. Bonds1

About tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate

tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate (PubChem CID 164918124) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate
PubChem CID164918124
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Nametert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate
SMILESCc1nc(Cl)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)[nH]c2n1
InChIInChI=1S/C17H22ClN5O3/c1-10-19-13(18)11-9-12(15(24)21-14(11)20-10)22-5-7-23(8-6-22)16(25)26-17(2,3)4/h9H,5-8H2,1-4H3,(H,19,20,21,24)
InChIKeyCNGHWJUDIBTCFH-UHFFFAOYSA-N
XLogP2.34
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 164918596
tert-butyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazine-1-carboxylate
CID 137307991
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate
CID 167081155
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate
CID 170007411
tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate
CID 171795691
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632123

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate (CID 164918124) is tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate is Cc1nc(Cl)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)[nH]c2n1.
What is the InChIKey of tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate?
The InChIKey is CNGHWJUDIBTCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-10-19-13(18)11-9-12(15(24)21-14(11)20-10)22-5-7-23(8-6-22)16(25)26-17(2,3)4/h9H,5-8H2,1-4H3,(H,19,20,21,24).
What are the key properties of tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate?
tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate has a molecular weight of 379.85 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 164918124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).