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

C8H8ClN3O — CID 136971486

IUPAC5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one
SMILESC#CCN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H8ClN3O/c1-3-4-12(2)7-6(9)8(13)11-5-10-7/h1,5H,4H2,2H3,(H,10,11,13)
InChIKeyIXPBDSYMKQPDFC-UHFFFAOYSA-N
MW197.62 g/mol
LogP0.49
Rot. Bonds2

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

5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971486) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one
PubChem CID136971486
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one
SMILESC#CCN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H8ClN3O/c1-3-4-12(2)7-6(9)8(13)11-5-10-7/h1,5H,4H2,2H3,(H,10,11,13)
InChIKeyIXPBDSYMKQPDFC-UHFFFAOYSA-N
XLogP0.49
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971134
5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 137009209
5-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 137009242
5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 137009782
5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009951
2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one
CID 127009373
5-chloro-4-(hex-5-ynylamino)-1H-pyrimidin-6-one
CID 136736690
5-chloro-4-[3-(diethylamino)propyl-ethylamino]-1H-pyrimidin-6-one
CID 136752198
5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880845
5-chloro-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880856
5-chloro-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
CID 136882491
5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136970685

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one (CID 136971486) is 5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one is C#CCN(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one?
The InChIKey is IXPBDSYMKQPDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c1-3-4-12(2)7-6(9)8(13)11-5-10-7/h1,5H,4H2,2H3,(H,10,11,13).
What are the key properties of 5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one has a molecular weight of 197.62 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methyl(prop-2-ynyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).