[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium

C18H20N5O2S+ — CID 174109488

IUPAC[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium
SMILESCCCCNc1nc(N)nc2ccn(Cc3ccc([S+]=O)cc3)c(=O)c12
InChIInChI=1S/C18H19N5O2S/c1-2-3-9-20-16-15-14(21-18(19)22-16)8-10-23(17(15)24)11-12-4-6-13(26-25)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H2-,19,20,21,22,24)/p+1
InChIKeyGJBROMCNJIYPQX-UHFFFAOYSA-O
MW370.46 g/mol
LogP2.42
Rot. Bonds7

About [4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium

[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium (PubChem CID 174109488) has the molecular formula C18H20N5O2S+ and a molecular weight of 370.46 g/mol. Its IUPAC name is [4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium.

Molecular Properties

Compound Name[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium
PubChem CID174109488
Molecular FormulaC18H20N5O2S+
Molecular Weight370.46 g/mol
Exact Mass370.13
IUPAC Name[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium
SMILESCCCCNc1nc(N)nc2ccn(Cc3ccc([S+]=O)cc3)c(=O)c12
InChIInChI=1S/C18H19N5O2S/c1-2-3-9-20-16-15-14(21-18(19)22-16)8-10-23(17(15)24)11-12-4-6-13(26-25)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H2-,19,20,21,22,24)/p+1
InChIKeyGJBROMCNJIYPQX-UHFFFAOYSA-O
XLogP2.42
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186115
2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916871
2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186565
2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916881
2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916856
2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 171084067
2-amino-4-(butylamino)-8-chloro-6-[[4-(hydroxymethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 176639630
2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192938
2-amino-4-(butylamino)-6-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192924
2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186389
2-amino-4-(butylamino)-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186371
2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916829

Frequently Asked Questions

What is the IUPAC name of [4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium?
The IUPAC name of [4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium (CID 174109488) is [4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium.
What is the SMILES notation for [4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium?
The canonical SMILES for [4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium is CCCCNc1nc(N)nc2ccn(Cc3ccc([S+]=O)cc3)c(=O)c12.
What is the InChIKey of [4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium?
The InChIKey is GJBROMCNJIYPQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N5O2S/c1-2-3-9-20-16-15-14(21-18(19)22-16)8-10-23(17(15)24)11-12-4-6-13(26-25)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H2-,19,20,21,22,24)/p+1.
What are the key properties of [4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium?
[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium has a molecular weight of 370.46 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium is sourced from PubChem (CID 174109488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).