4-(butylamino)-1H-pyrimidin-6-one

C8H13N3O — CID 136955950

IUPAC4-(butylamino)-1H-pyrimidin-6-one
SMILESCCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H13N3O/c1-2-3-4-9-7-5-8(12)11-6-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyNFGFTZHEISCBSN-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.98
Rot. Bonds4

About 4-(butylamino)-1H-pyrimidin-6-one

4-(butylamino)-1H-pyrimidin-6-one (PubChem CID 136955950) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-(butylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(butylamino)-1H-pyrimidin-6-one
PubChem CID136955950
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name4-(butylamino)-1H-pyrimidin-6-one
SMILESCCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H13N3O/c1-2-3-4-9-7-5-8(12)11-6-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyNFGFTZHEISCBSN-UHFFFAOYSA-N
XLogP0.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Amino-6-(methylamino)pyrimidin-4-ol
CID 135577492
6-(Methylamino)pyrimidin-4-ol
CID 135481447
6-(Piperidin-1-yl)-3,4-dihydropyrimidin-4-one
CID 136957380
3-Methyl-6-(methylamino)-4(3H)-pyrimidinone
CID 55288147
6-(Dimethylamino)-4(3H)-pyrimidinone
CID 135755308
2-(butylamino)-1H-pyrimidin-6-one
CID 2069400
4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136738480
4-fluoro-2-(propylamino)-1H-pyrimidin-6-one
CID 166556696
2-Amino-6-(propylamino)pyrimidin-4(1h)-one
CID 135408601
2-Amino-6-(butylamino)pyrimidin-4(3H)-one
CID 135408602
4-(Ethylamino)-6-hydroxypyrimidine
CID 135577485
2-Butylamino-3-methylpyrimidin-4-one
CID 21602095

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(butylamino)-1H-pyrimidin-6-one (CID 136955950) is 4-(butylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(butylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(butylamino)-1H-pyrimidin-6-one is CCCCNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(butylamino)-1H-pyrimidin-6-one?
The InChIKey is NFGFTZHEISCBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-3-4-9-7-5-8(12)11-6-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12).
What are the key properties of 4-(butylamino)-1H-pyrimidin-6-one?
4-(butylamino)-1H-pyrimidin-6-one has a molecular weight of 167.21 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136955950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).