1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

C18H18BrClN6O — CID 5329114

IUPAC1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Br
InChIInChI=1S/C18H18BrClN6O/c1-18(2,3)26-17(27)25-15-10(13-11(19)5-4-6-12(13)20)7-9-8-22-16(21)24-14(9)23-15/h4-8H,1-3H3,(H4,21,22,23,24,25,26,27)
InChIKeyCYJBQAMTIYIBGY-UHFFFAOYSA-N
MW449.74 g/mol
LogP4.61
Rot. Bonds2

About 1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (PubChem CID 5329114) has the molecular formula C18H18BrClN6O and a molecular weight of 449.74 g/mol. Its IUPAC name is 1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
PubChem CID5329114
Molecular FormulaC18H18BrClN6O
Molecular Weight449.74 g/mol
Exact Mass448.04
IUPAC Name1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Br
InChIInChI=1S/C18H18BrClN6O/c1-18(2,3)26-17(27)25-15-10(13-11(19)5-4-6-12(13)20)7-9-8-22-16(21)24-14(9)23-15/h4-8H,1-3H3,(H4,21,22,23,24,25,26,27)
InChIKeyCYJBQAMTIYIBGY-UHFFFAOYSA-N
XLogP4.61
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.74
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The IUPAC name of 1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (CID 5329114) is 1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The canonical SMILES for 1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Br.
What is the InChIKey of 1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The InChIKey is CYJBQAMTIYIBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN6O/c1-18(2,3)26-17(27)25-15-10(13-11(19)5-4-6-12(13)20)7-9-8-22-16(21)24-14(9)23-15/h4-8H,1-3H3,(H4,21,22,23,24,25,26,27).
What are the key properties of 1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea has a molecular weight of 449.74 g/mol, XLogP of 4.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(2-bromo-6-chlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is sourced from PubChem (CID 5329114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).