N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide

C20H22N4O2 — CID 163267588

IUPACN-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H]2CC[C@@H](Oc3cc(C)c(C#N)c(C)c3)C2)cn1
InChIInChI=1S/C20H22N4O2/c1-12-6-18(7-13(2)19(12)9-21)26-17-5-4-16(8-17)24-20(25)15-10-22-14(3)23-11-15/h6-7,10-11,16-17H,4-5,8H2,1-3H3,(H,24,25)/t16-,17-/m1/s1
InChIKeyYEGRWCCZLQGWNV-IAGOWNOFSA-N
MW350.42 g/mol
LogP3.00
Rot. Bonds4

About N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide

N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide (PubChem CID 163267588) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide
PubChem CID163267588
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H]2CC[C@@H](Oc3cc(C)c(C#N)c(C)c3)C2)cn1
InChIInChI=1S/C20H22N4O2/c1-12-6-18(7-13(2)19(12)9-21)26-17-5-4-16(8-17)24-20(25)15-10-22-14(3)23-11-15/h6-7,10-11,16-17H,4-5,8H2,1-3H3,(H,24,25)/t16-,17-/m1/s1
InChIKeyYEGRWCCZLQGWNV-IAGOWNOFSA-N
XLogP3.00
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide (CID 163267588) is N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide is Cc1ncc(C(=O)N[C@@H]2CC[C@@H](Oc3cc(C)c(C#N)c(C)c3)C2)cn1.
What is the InChIKey of N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide?
The InChIKey is YEGRWCCZLQGWNV-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12-6-18(7-13(2)19(12)9-21)26-17-5-4-16(8-17)24-20(25)15-10-22-14(3)23-11-15/h6-7,10-11,16-17H,4-5,8H2,1-3H3,(H,24,25)/t16-,17-/m1/s1.
What are the key properties of N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide?
N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 163267588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).