5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide

C14H20ClN3O2 — CID 104927396

IUPAC5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)N[C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C14H20ClN3O2/c1-8(2)13-16-7-9(15)12(18-13)14(20)17-10-5-3-4-6-11(10)19/h7-8,10-11,19H,3-6H2,1-2H3,(H,17,20)/t10-,11-/m1/s1
InChIKeyZKDSANRUTAQWKC-GHMZBOCLSA-N
MW297.79 g/mol
LogP2.29
Rot. Bonds3

About 5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide

5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 104927396) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID104927396
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)N[C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C14H20ClN3O2/c1-8(2)13-16-7-9(15)12(18-13)14(20)17-10-5-3-4-6-11(10)19/h7-8,10-11,19H,3-6H2,1-2H3,(H,17,20)/t10-,11-/m1/s1
InChIKeyZKDSANRUTAQWKC-GHMZBOCLSA-N
XLogP2.29
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 104927396) is 5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide is CC(C)c1ncc(Cl)c(C(=O)N[C@@H]2CCCC[C@H]2O)n1.
What is the InChIKey of 5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is ZKDSANRUTAQWKC-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-8(2)13-16-7-9(15)12(18-13)14(20)17-10-5-3-4-6-11(10)19/h7-8,10-11,19H,3-6H2,1-2H3,(H,17,20)/t10-,11-/m1/s1.
What are the key properties of 5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide?
5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 297.79 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 104927396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).