1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea

C16H22N6O2 — CID 122632853

IUPAC1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea
SMILESCNC(=O)NC1CCC(Nc2ncc3ccc(=O)n(C)c3n2)CC1
InChIInChI=1S/C16H22N6O2/c1-17-16(24)20-12-6-4-11(5-7-12)19-15-18-9-10-3-8-13(23)22(2)14(10)21-15/h3,8-9,11-12H,4-7H2,1-2H3,(H2,17,20,24)(H,18,19,21)
InChIKeyPNKCSZMQTGYQNQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.98
Rot. Bonds3

About 1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea

1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea (PubChem CID 122632853) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea
PubChem CID122632853
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea
SMILESCNC(=O)NC1CCC(Nc2ncc3ccc(=O)n(C)c3n2)CC1
InChIInChI=1S/C16H22N6O2/c1-17-16(24)20-12-6-4-11(5-7-12)19-15-18-9-10-3-8-13(23)22(2)14(10)21-15/h3,8-9,11-12H,4-7H2,1-2H3,(H2,17,20,24)(H,18,19,21)
InChIKeyPNKCSZMQTGYQNQ-UHFFFAOYSA-N
XLogP0.98
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea?
The IUPAC name of 1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea (CID 122632853) is 1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea?
The canonical SMILES for 1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea is CNC(=O)NC1CCC(Nc2ncc3ccc(=O)n(C)c3n2)CC1.
What is the InChIKey of 1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea?
The InChIKey is PNKCSZMQTGYQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-17-16(24)20-12-6-4-11(5-7-12)19-15-18-9-10-3-8-13(23)22(2)14(10)21-15/h3,8-9,11-12H,4-7H2,1-2H3,(H2,17,20,24)(H,18,19,21).
What are the key properties of 1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea?
1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea has a molecular weight of 330.39 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea is sourced from PubChem (CID 122632853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).