5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one

C12H20ClN3O — CID 136750469

IUPAC5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)C(CNc1nc[nH]c(=O)c1Cl)C(C)C
InChIInChI=1S/C12H20ClN3O/c1-7(2)9(8(3)4)5-14-11-10(13)12(17)16-6-15-11/h6-9H,5H2,1-4H3,(H2,14,15,16,17)
InChIKeyXQFFBQSHDKKBEC-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.76
Rot. Bonds5

About 5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136750469) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136750469
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)C(CNc1nc[nH]c(=O)c1Cl)C(C)C
InChIInChI=1S/C12H20ClN3O/c1-7(2)9(8(3)4)5-14-11-10(13)12(17)16-6-15-11/h6-9H,5H2,1-4H3,(H2,14,15,16,17)
InChIKeyXQFFBQSHDKKBEC-UHFFFAOYSA-N
XLogP2.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701813
4-[2-(2-aminoethyl)pentylamino]-5-chloro-1H-pyrimidin-6-one
CID 136704106
5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704114
5-chloro-4-[cyclobutylmethyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136716231
5-chloro-4-[(1-ethylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136723582
5-chloro-4-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136731873
5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750468
4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750479
4-[(1-amino-3-methylpentan-3-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136757239
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-[methyl(piperidin-3-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805330

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one (CID 136750469) is 5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one is CC(C)C(CNc1nc[nH]c(=O)c1Cl)C(C)C.
What is the InChIKey of 5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is XQFFBQSHDKKBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-7(2)9(8(3)4)5-14-11-10(13)12(17)16-6-15-11/h6-9H,5H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 257.76 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136750469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).