4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one

C13H18N4O2S — CID 89063223

IUPAC4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one
SMILESCCCCOc1nc(=O)[nH]c2ccc(NC(C)S)nc12
InChIInChI=1S/C13H18N4O2S/c1-3-4-7-19-12-11-9(15-13(18)17-12)5-6-10(16-11)14-8(2)20/h5-6,8,20H,3-4,7H2,1-2H3,(H,14,16)(H,15,17,18)
InChIKeyGWROFSPTMPLOKU-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.18
Rot. Bonds6

About 4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one

4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one (PubChem CID 89063223) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one
PubChem CID89063223
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one
SMILESCCCCOc1nc(=O)[nH]c2ccc(NC(C)S)nc12
InChIInChI=1S/C13H18N4O2S/c1-3-4-7-19-12-11-9(15-13(18)17-12)5-6-10(16-11)14-8(2)20/h5-6,8,20H,3-4,7H2,1-2H3,(H,14,16)(H,15,17,18)
InChIKeyGWROFSPTMPLOKU-UHFFFAOYSA-N
XLogP2.18
TPSA79.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-butoxy-6-methyl-1H-pyrimidin-2-one
CID 102529566
6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione
CID 175078221
2-N-heptan-2-yl-6-propoxypyridine-2,5-diamine
CID 63402628
2-N-propan-2-yl-6-propoxypyridine-2,5-diamine
CID 43260874
2-N-(2-methylpentan-3-yl)-6-propoxypyridine-2,5-diamine
CID 54954505
3-butoxy-6-methoxy-1H-pyrazin-2-one
CID 20528980
2-[(5-amino-6-propoxy-2-pyridinyl)amino]propanamide
CID 43545441
2,3-didodecoxyquinoxaline
CID 139934452
1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid
CID 24837910
6-butoxy-4-oxo-1H-1,5-naphthyridine-3-carboxylic acid
CID 604825
2-methyl-4-pentoxy-1H-benzimidazole
CID 90997135
5-butyl-4-(2-methoxyethoxy)-1H-pyrano[2,3-d]pyrimidine-2,7-dione
CID 24957084

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one?
The IUPAC name of 4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one (CID 89063223) is 4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one?
The canonical SMILES for 4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one is CCCCOc1nc(=O)[nH]c2ccc(NC(C)S)nc12.
What is the InChIKey of 4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one?
The InChIKey is GWROFSPTMPLOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-4-7-19-12-11-9(15-13(18)17-12)5-6-10(16-11)14-8(2)20/h5-6,8,20H,3-4,7H2,1-2H3,(H,14,16)(H,15,17,18).
What are the key properties of 4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one?
4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one has a molecular weight of 294.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-6-(1-sulfanylethylamino)-1H-pyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 89063223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).