N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide

C14H18N4O2 — CID 164635520

IUPACN-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)N[C@H]1CC=CC[C@@H]1C(N)=O
InChIInChI=1S/C14H18N4O2/c1-8-12(9(2)17-7-16-8)14(20)18-11-6-4-3-5-10(11)13(15)19/h3-4,7,10-11H,5-6H2,1-2H3,(H2,15,19)(H,18,20)/t10-,11-/m0/s1
InChIKeyLEQJZXRSJAYGND-QWRGUYRKSA-N
MW274.32 g/mol
LogP0.64
Rot. Bonds3

About N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide

N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 164635520) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
PubChem CID164635520
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)N[C@H]1CC=CC[C@@H]1C(N)=O
InChIInChI=1S/C14H18N4O2/c1-8-12(9(2)17-7-16-8)14(20)18-11-6-4-3-5-10(11)13(15)19/h3-4,7,10-11H,5-6H2,1-2H3,(H2,15,19)(H,18,20)/t10-,11-/m0/s1
InChIKeyLEQJZXRSJAYGND-QWRGUYRKSA-N
XLogP0.64
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The IUPAC name of N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (CID 164635520) is N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is Cc1ncnc(C)c1C(=O)N[C@H]1CC=CC[C@@H]1C(N)=O.
What is the InChIKey of N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The InChIKey is LEQJZXRSJAYGND-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-8-12(9(2)17-7-16-8)14(20)18-11-6-4-3-5-10(11)13(15)19/h3-4,7,10-11H,5-6H2,1-2H3,(H2,15,19)(H,18,20)/t10-,11-/m0/s1.
What are the key properties of N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6S)-6-carbamoylcyclohex-3-en-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 164635520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).