5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one

C11H12ClN3O — CID 136971483

IUPAC5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one
SMILESC#CCN(CC1CC1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H12ClN3O/c1-2-5-15(6-8-3-4-8)10-9(12)11(16)14-7-13-10/h1,7-8H,3-6H2,(H,13,14,16)
InChIKeyBHBPRIIXOZCHQR-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.27
Rot. Bonds4

About 5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971483) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one
PubChem CID136971483
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one
SMILESC#CCN(CC1CC1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H12ClN3O/c1-2-5-15(6-8-3-4-8)10-9(12)11(16)14-7-13-10/h1,7-8H,3-6H2,(H,13,14,16)
InChIKeyBHBPRIIXOZCHQR-UHFFFAOYSA-N
XLogP1.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one (CID 136971483) is 5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one is C#CCN(CC1CC1)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one?
The InChIKey is BHBPRIIXOZCHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-2-5-15(6-8-3-4-8)10-9(12)11(16)14-7-13-10/h1,7-8H,3-6H2,(H,13,14,16).
What are the key properties of 5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one has a molecular weight of 237.69 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[cyclopropylmethyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).