6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione

C15H15ClN4O2 — CID 71480025

IUPAC6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione
SMILESO=c1cc(Cl)n(CC2CC2)c(=O)n1CC#CCn1cccn1
InChIInChI=1S/C15H15ClN4O2/c16-13-10-14(21)19(15(22)20(13)11-12-4-5-12)9-2-1-7-18-8-3-6-17-18/h3,6,8,10,12H,4-5,7,9,11H2
InChIKeyIERLIPTUUBWVQN-UHFFFAOYSA-N
MW318.76 g/mol
LogP0.97
Rot. Bonds4

About 6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione

6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione (PubChem CID 71480025) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is 6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione
PubChem CID71480025
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione
SMILESO=c1cc(Cl)n(CC2CC2)c(=O)n1CC#CCn1cccn1
InChIInChI=1S/C15H15ClN4O2/c16-13-10-14(21)19(15(22)20(13)11-12-4-5-12)9-2-1-7-18-8-3-6-17-18/h3,6,8,10,12H,4-5,7,9,11H2
InChIKeyIERLIPTUUBWVQN-UHFFFAOYSA-N
XLogP0.97
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione (CID 71480025) is 6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione is O=c1cc(Cl)n(CC2CC2)c(=O)n1CC#CCn1cccn1.
What is the InChIKey of 6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione?
The InChIKey is IERLIPTUUBWVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c16-13-10-14(21)19(15(22)20(13)11-12-4-5-12)9-2-1-7-18-8-3-6-17-18/h3,6,8,10,12H,4-5,7,9,11H2.
What are the key properties of 6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione?
6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione has a molecular weight of 318.76 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(cyclopropylmethyl)-3-(4-pyrazol-1-ylbut-2-ynyl)pyrimidine-2,4-dione is sourced from PubChem (CID 71480025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).