5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one

C9H14ClN3O — CID 136977044

IUPAC5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCC(C)(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O/c1-4-9(2,3)13-7-6(10)8(14)12-5-11-7/h5H,4H2,1-3H3,(H2,11,12,13,14)
InChIKeyIARXPFNLNRNEBV-UHFFFAOYSA-N
MW215.68 g/mol
LogP2.02
Rot. Bonds3

About 5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one

5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136977044) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136977044
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCC(C)(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O/c1-4-9(2,3)13-7-6(10)8(14)12-5-11-7/h5H,4H2,1-3H3,(H2,11,12,13,14)
InChIKeyIARXPFNLNRNEBV-UHFFFAOYSA-N
XLogP2.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736700
5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786686
5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one
CID 137273178
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136671887
5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734044
4-[(1-amino-3-methylpentan-3-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136757239
5-chloro-4-[(1-chloro-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136757491
5-chloro-4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757524
5-chloro-4-(2,2-dimethylbutylamino)-1H-pyrimidin-6-one
CID 136768843
5-chloro-4-[(1-methylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136852214
5-chloro-4-[(2-ethylcyclopropyl)amino]-1H-pyrimidin-6-one
CID 136857221
4-[(4-amino-2,2-dimethylbutyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136857341

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one (CID 136977044) is 5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one is CCC(C)(C)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is IARXPFNLNRNEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-4-9(2,3)13-7-6(10)8(14)12-5-11-7/h5H,4H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 215.68 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methylbutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136977044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).