7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one

C21H26N4O2 — CID 166382150

IUPAC7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCCCCCOc1cc(C)ccc1CNc1ccc2c(=O)[nH]cnc2n1
InChIInChI=1S/C21H26N4O2/c1-3-4-5-6-11-27-18-12-15(2)7-8-16(18)13-22-19-10-9-17-20(25-19)23-14-24-21(17)26/h7-10,12,14H,3-6,11,13H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyHSMJMRQGIRNORV-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.20
Rot. Bonds9

About 7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one

7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 166382150) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID166382150
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCCCCCOc1cc(C)ccc1CNc1ccc2c(=O)[nH]cnc2n1
InChIInChI=1S/C21H26N4O2/c1-3-4-5-6-11-27-18-12-15(2)7-8-16(18)13-22-19-10-9-17-20(25-19)23-14-24-21(17)26/h7-10,12,14H,3-6,11,13H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyHSMJMRQGIRNORV-UHFFFAOYSA-N
XLogP4.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-N-[(4-methyl-2-pentoxyphenyl)methyl]quinolin-2-amine
CID 166247536
2-N-[(2-hexoxy-4-methylphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 166382170
6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine
CID 167835773
N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 166382187
5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 166382161
N-[(2-hexoxy-4-methylphenyl)methyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine
CID 166382202
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1-(2-hexoxy-4-methylphenyl)ethanone
CID 60778715
1,4-dimethyl-2-pentoxybenzene
CID 59184214
4-methyl-2-tetradecoxyphenol
CID 19014152
N-[(4-methyl-2-pentoxyphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 119339535
N-methyl-1-(5-methyl-2-pentoxyphenyl)methanamine
CID 63323494

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one (CID 166382150) is 7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one is CCCCCCOc1cc(C)ccc1CNc1ccc2c(=O)[nH]cnc2n1.
What is the InChIKey of 7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is HSMJMRQGIRNORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-3-4-5-6-11-27-18-12-15(2)7-8-16(18)13-22-19-10-9-17-20(25-19)23-14-24-21(17)26/h7-10,12,14H,3-6,11,13H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one?
7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 366.47 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166382150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).