4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide

C22H31FN6O — CID 72551070

IUPAC4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(F)cc2)c(NCC2CCC(N)CC2)n1
InChIInChI=1S/C22H31FN6O/c1-2-3-12-25-22-27-14-19(21(30)28-18-10-6-16(23)7-11-18)20(29-22)26-13-15-4-8-17(24)9-5-15/h6-7,10-11,14-15,17H,2-5,8-9,12-13,24H2,1H3,(H,28,30)(H2,25,26,27,29)
InChIKeyWRYYRMHEPCBQIZ-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.01
Rot. Bonds9

About 4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide

4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide (PubChem CID 72551070) has the molecular formula C22H31FN6O and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide
PubChem CID72551070
Molecular FormulaC22H31FN6O
Molecular Weight414.53 g/mol
Exact Mass414.25
IUPAC Name4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(F)cc2)c(NCC2CCC(N)CC2)n1
InChIInChI=1S/C22H31FN6O/c1-2-3-12-25-22-27-14-19(21(30)28-18-10-6-16(23)7-11-18)20(29-22)26-13-15-4-8-17(24)9-5-15/h6-7,10-11,14-15,17H,2-5,8-9,12-13,24H2,1H3,(H,28,30)(H2,25,26,27,29)
InChIKeyWRYYRMHEPCBQIZ-UHFFFAOYSA-N
XLogP4.01
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide (CID 72551070) is 4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)Nc2ccc(F)cc2)c(NCC2CCC(N)CC2)n1.
What is the InChIKey of 4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is WRYYRMHEPCBQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6O/c1-2-3-12-25-22-27-14-19(21(30)28-18-10-6-16(23)7-11-18)20(29-22)26-13-15-4-8-17(24)9-5-15/h6-7,10-11,14-15,17H,2-5,8-9,12-13,24H2,1H3,(H,28,30)(H2,25,26,27,29).
What are the key properties of 4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 4.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72551070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).