2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide

C14H17N3O2 — CID 111696969

IUPAC2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1ccnc(C2CC2)n1
InChIInChI=1S/C14H17N3O2/c18-8-9-1-4-11(7-9)16-14(19)12-5-6-15-13(17-12)10-2-3-10/h1,4-6,9-11,18H,2-3,7-8H2,(H,16,19)/t9-,11+/m0/s1
InChIKeyMSSAMPLYWVRHAB-GXSJLCMTSA-N
MW259.31 g/mol
LogP1.02
Rot. Bonds4

About 2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide

2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide (PubChem CID 111696969) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide
PubChem CID111696969
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1ccnc(C2CC2)n1
InChIInChI=1S/C14H17N3O2/c18-8-9-1-4-11(7-9)16-14(19)12-5-6-15-13(17-12)10-2-3-10/h1,4-6,9-11,18H,2-3,7-8H2,(H,16,19)/t9-,11+/m0/s1
InChIKeyMSSAMPLYWVRHAB-GXSJLCMTSA-N
XLogP1.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.02
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 2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide (CID 111696969) is 2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide is O=C(N[C@@H]1C=C[C@H](CO)C1)c1ccnc(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide?
The InChIKey is MSSAMPLYWVRHAB-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-8-9-1-4-11(7-9)16-14(19)12-5-6-15-13(17-12)10-2-3-10/h1,4-6,9-11,18H,2-3,7-8H2,(H,16,19)/t9-,11+/m0/s1.
What are the key properties of 2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide?
2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 111696969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).