4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one

C13H23N3O — CID 136757520

IUPAC4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCC(C)(CC)Nc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O/c1-6-13(5,7-2)16-10-8-11(17)15-12(14-10)9(3)4/h8-9H,6-7H2,1-5H3,(H2,14,15,16,17)
InChIKeyVNJSTTMVLUMONJ-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.88
Rot. Bonds5

About 4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one

4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136757520) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136757520
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCC(C)(CC)Nc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O/c1-6-13(5,7-2)16-10-8-11(17)15-12(14-10)9(3)4/h8-9H,6-7H2,1-5H3,(H2,14,15,16,17)
InChIKeyVNJSTTMVLUMONJ-UHFFFAOYSA-N
XLogP2.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136757520) is 4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one is CCC(C)(CC)Nc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is VNJSTTMVLUMONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-6-13(5,7-2)16-10-8-11(17)15-12(14-10)9(3)4/h8-9H,6-7H2,1-5H3,(H2,14,15,16,17).
What are the key properties of 4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 237.35 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentan-3-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136757520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).