5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide

C18H22ClN5O — CID 44814574

IUPAC5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1ncc(Cl)cc1C(=O)NC1CCC(CNc2ncccn2)CC1
InChIInChI=1S/C18H22ClN5O/c1-12-16(9-14(19)11-22-12)17(25)24-15-5-3-13(4-6-15)10-23-18-20-7-2-8-21-18/h2,7-9,11,13,15H,3-6,10H2,1H3,(H,24,25)(H,20,21,23)
InChIKeyKZXHIGHFEOTKRD-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.23
Rot. Bonds5

About 5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 44814574) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID44814574
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1ncc(Cl)cc1C(=O)NC1CCC(CNc2ncccn2)CC1
InChIInChI=1S/C18H22ClN5O/c1-12-16(9-14(19)11-22-12)17(25)24-15-5-3-13(4-6-15)10-23-18-20-7-2-8-21-18/h2,7-9,11,13,15H,3-6,10H2,1H3,(H,24,25)(H,20,21,23)
InChIKeyKZXHIGHFEOTKRD-UHFFFAOYSA-N
XLogP3.23
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide (CID 44814574) is 5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide is Cc1ncc(Cl)cc1C(=O)NC1CCC(CNc2ncccn2)CC1.
What is the InChIKey of 5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is KZXHIGHFEOTKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-12-16(9-14(19)11-22-12)17(25)24-15-5-3-13(4-6-15)10-23-18-20-7-2-8-21-18/h2,7-9,11,13,15H,3-6,10H2,1H3,(H,24,25)(H,20,21,23).
What are the key properties of 5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide?
5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 359.86 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 44814574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).