N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide

C13H19N3O3 — CID 136586480

IUPACN-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)NC[C@H]2CCCC[C@@H]2O)ncn1
InChIInChI=1S/C13H19N3O3/c1-19-12-6-10(15-8-16-12)13(18)14-7-9-4-2-3-5-11(9)17/h6,8-9,11,17H,2-5,7H2,1H3,(H,14,18)/t9-,11+/m1/s1
InChIKeyHJHHIYSIDRTHJK-KOLCDFICSA-N
MW265.31 g/mol
LogP0.77
Rot. Bonds4

About N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide

N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide (PubChem CID 136586480) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide
PubChem CID136586480
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)NC[C@H]2CCCC[C@@H]2O)ncn1
InChIInChI=1S/C13H19N3O3/c1-19-12-6-10(15-8-16-12)13(18)14-7-9-4-2-3-5-11(9)17/h6,8-9,11,17H,2-5,7H2,1H3,(H,14,18)/t9-,11+/m1/s1
InChIKeyHJHHIYSIDRTHJK-KOLCDFICSA-N
XLogP0.77
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide?
The IUPAC name of N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide (CID 136586480) is N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide.
What is the SMILES notation for N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide?
The canonical SMILES for N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide is COc1cc(C(=O)NC[C@H]2CCCC[C@@H]2O)ncn1.
What is the InChIKey of N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide?
The InChIKey is HJHHIYSIDRTHJK-KOLCDFICSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-12-6-10(15-8-16-12)13(18)14-7-9-4-2-3-5-11(9)17/h6,8-9,11,17H,2-5,7H2,1H3,(H,14,18)/t9-,11+/m1/s1.
What are the key properties of N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide?
N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide has a molecular weight of 265.31 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-6-methoxypyrimidine-4-carboxamide is sourced from PubChem (CID 136586480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).