N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide

C17H22ClFN6O — CID 118882778

IUPACN-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NC2CC(Nc3nc(Cl)ncc3F)CC(C)(C)C2)c1
InChIInChI=1S/C17H22ClFN6O/c1-17(2)5-10(22-14-12(19)7-20-16(18)24-14)4-11(6-17)23-15(26)13-8-25(3)9-21-13/h7-11H,4-6H2,1-3H3,(H,23,26)(H,20,22,24)
InChIKeyKICSGHRIAYYLEG-UHFFFAOYSA-N
MW380.86 g/mol
LogP2.79
Rot. Bonds4

About N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide

N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 118882778) has the molecular formula C17H22ClFN6O and a molecular weight of 380.86 g/mol. Its IUPAC name is N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide
PubChem CID118882778
Molecular FormulaC17H22ClFN6O
Molecular Weight380.86 g/mol
Exact Mass380.15
IUPAC NameN-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NC2CC(Nc3nc(Cl)ncc3F)CC(C)(C)C2)c1
InChIInChI=1S/C17H22ClFN6O/c1-17(2)5-10(22-14-12(19)7-20-16(18)24-14)4-11(6-17)23-15(26)13-8-25(3)9-21-13/h7-11H,4-6H2,1-3H3,(H,23,26)(H,20,22,24)
InChIKeyKICSGHRIAYYLEG-UHFFFAOYSA-N
XLogP2.79
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide (CID 118882778) is N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NC2CC(Nc3nc(Cl)ncc3F)CC(C)(C)C2)c1.
What is the InChIKey of N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide?
The InChIKey is KICSGHRIAYYLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN6O/c1-17(2)5-10(22-14-12(19)7-20-16(18)24-14)4-11(6-17)23-15(26)13-8-25(3)9-21-13/h7-11H,4-6H2,1-3H3,(H,23,26)(H,20,22,24).
What are the key properties of N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide?
N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 380.86 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 118882778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).