(1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide

C13H18N4O2 — CID 164629716

IUPAC(1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide
SMILESCCOc1ccnc(N[C@H]2CC=CC[C@@H]2C(N)=O)n1
InChIInChI=1S/C13H18N4O2/c1-2-19-11-7-8-15-13(17-11)16-10-6-4-3-5-9(10)12(14)18/h3-4,7-10H,2,5-6H2,1H3,(H2,14,18)(H,15,16,17)/t9-,10-/m0/s1
InChIKeyYQNNZFLPVOHPIF-UWVGGRQHSA-N
MW262.31 g/mol
LogP1.11
Rot. Bonds5

About (1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide

(1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide (PubChem CID 164629716) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide
PubChem CID164629716
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide
SMILESCCOc1ccnc(N[C@H]2CC=CC[C@@H]2C(N)=O)n1
InChIInChI=1S/C13H18N4O2/c1-2-19-11-7-8-15-13(17-11)16-10-6-4-3-5-9(10)12(14)18/h3-4,7-10H,2,5-6H2,1H3,(H2,14,18)(H,15,16,17)/t9-,10-/m0/s1
InChIKeyYQNNZFLPVOHPIF-UWVGGRQHSA-N
XLogP1.11
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide (CID 164629716) is (1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide is CCOc1ccnc(N[C@H]2CC=CC[C@@H]2C(N)=O)n1.
What is the InChIKey of (1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide?
The InChIKey is YQNNZFLPVOHPIF-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-2-19-11-7-8-15-13(17-11)16-10-6-4-3-5-9(10)12(14)18/h3-4,7-10H,2,5-6H2,1H3,(H2,14,18)(H,15,16,17)/t9-,10-/m0/s1.
What are the key properties of (1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide?
(1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(4-ethoxypyrimidin-2-yl)amino]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 164629716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).