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

C22H30FN5O2 — CID 72793400

IUPAC2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(F)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C22H30FN5O2/c1-2-3-12-24-22-26-14-19(20(28-22)27-17-8-10-18(29)11-9-17)21(30)25-13-15-4-6-16(23)7-5-15/h4-7,14,17-18,29H,2-3,8-13H2,1H3,(H,25,30)(H2,24,26,27,28)
InChIKeyDERKWJPZXYTPTQ-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.47
Rot. Bonds9

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

2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 72793400) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID72793400
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC Name2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(F)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C22H30FN5O2/c1-2-3-12-24-22-26-14-19(20(28-22)27-17-8-10-18(29)11-9-17)21(30)25-13-15-4-6-16(23)7-5-15/h4-7,14,17-18,29H,2-3,8-13H2,1H3,(H,25,30)(H2,24,26,27,28)
InChIKeyDERKWJPZXYTPTQ-UHFFFAOYSA-N
XLogP3.47
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.47
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 2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (CID 72793400) is 2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NCc2ccc(F)cc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is DERKWJPZXYTPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-2-3-12-24-22-26-14-19(20(28-22)27-17-8-10-18(29)11-9-17)21(30)25-13-15-4-6-16(23)7-5-15/h4-7,14,17-18,29H,2-3,8-13H2,1H3,(H,25,30)(H2,24,26,27,28).
What are the key properties of 2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 415.51 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 72793400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).