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

C9H14ClN3O — CID 136970756

IUPAC4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCCC(C)N(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O/c1-4-6(2)13(3)8-7(10)9(14)12-5-11-8/h5-6H,4H2,1-3H3,(H,11,12,14)
InChIKeyTUKJCRDNAQTVGL-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.66
Rot. Bonds3

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

4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136970756) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136970756
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCCC(C)N(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O/c1-4-6(2)13(3)8-7(10)9(14)12-5-11-8/h5-6H,4H2,1-3H3,(H,11,12,14)
InChIKeyTUKJCRDNAQTVGL-UHFFFAOYSA-N
XLogP1.66
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136970756) is 4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one is CCC(C)N(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is TUKJCRDNAQTVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-4-6(2)13(3)8-7(10)9(14)12-5-11-8/h5-6H,4H2,1-3H3,(H,11,12,14).
What are the key properties of 4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 215.68 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136970756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).