2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide

C22H31N5O3 — CID 72793334

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(OC)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C22H31N5O3/c1-3-4-13-23-22-24-14-19(20(27-22)25-15-5-9-17(28)10-6-15)21(29)26-16-7-11-18(30-2)12-8-16/h7-8,11-12,14-15,17,28H,3-6,9-10,13H2,1-2H3,(H,26,29)(H2,23,24,25,27)
InChIKeyVDZKYCXBCMIQDA-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.66
Rot. Bonds9

About 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 72793334) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
PubChem CID72793334
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(OC)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C22H31N5O3/c1-3-4-13-23-22-24-14-19(20(27-22)25-15-5-9-17(28)10-6-15)21(29)26-16-7-11-18(30-2)12-8-16/h7-8,11-12,14-15,17,28H,3-6,9-10,13H2,1-2H3,(H,26,29)(H2,23,24,25,27)
InChIKeyVDZKYCXBCMIQDA-UHFFFAOYSA-N
XLogP3.66
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide (CID 72793334) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)Nc2ccc(OC)cc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is VDZKYCXBCMIQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-3-4-13-23-22-24-14-19(20(27-22)25-15-5-9-17(28)10-6-15)21(29)26-16-7-11-18(30-2)12-8-16/h7-8,11-12,14-15,17,28H,3-6,9-10,13H2,1-2H3,(H,26,29)(H2,23,24,25,27).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 3.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72793334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).