4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one

C9H15N3O2 — CID 136956809

IUPAC4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCCC(C)O)cc(=O)[nH]1
InChIInChI=1S/C9H15N3O2/c1-6(13)3-4-10-8-5-9(14)12-7(2)11-8/h5-6,13H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeyHTMDQIGAKSCSJA-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.26
Rot. Bonds4

About 4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one

4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one (PubChem CID 136956809) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one
PubChem CID136956809
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCCC(C)O)cc(=O)[nH]1
InChIInChI=1S/C9H15N3O2/c1-6(13)3-4-10-8-5-9(14)12-7(2)11-8/h5-6,13H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeyHTMDQIGAKSCSJA-UHFFFAOYSA-N
XLogP0.26
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one (CID 136956809) is 4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCCC(C)O)cc(=O)[nH]1.
What is the InChIKey of 4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is HTMDQIGAKSCSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6(13)3-4-10-8-5-9(14)12-7(2)11-8/h5-6,13H,3-4H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one?
4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 197.24 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136956809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).