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

C21H28FN5O2 — CID 72551069

IUPAC2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(F)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C21H28FN5O2/c1-2-3-12-23-21-24-13-18(20(29)26-16-6-4-14(22)5-7-16)19(27-21)25-15-8-10-17(28)11-9-15/h4-7,13,15,17,28H,2-3,8-12H2,1H3,(H,26,29)(H2,23,24,25,27)
InChIKeyDLNOLRVJSOGNNN-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.80
Rot. Bonds8

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

2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 72551069) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID72551069
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(F)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C21H28FN5O2/c1-2-3-12-23-21-24-13-18(20(29)26-16-6-4-14(22)5-7-16)19(27-21)25-15-8-10-17(28)11-9-15/h4-7,13,15,17,28H,2-3,8-12H2,1H3,(H,26,29)(H2,23,24,25,27)
InChIKeyDLNOLRVJSOGNNN-UHFFFAOYSA-N
XLogP3.80
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.80
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)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (CID 72551069) is 2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)Nc2ccc(F)cc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is DLNOLRVJSOGNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-2-3-12-23-21-24-13-18(20(29)26-16-6-4-14(22)5-7-16)19(27-21)25-15-8-10-17(28)11-9-15/h4-7,13,15,17,28H,2-3,8-12H2,1H3,(H,26,29)(H2,23,24,25,27).
What are the key properties of 2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.80, 8 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)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 72551069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).