ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione

C17H29N4O3S+ — CID 156737213

IUPACethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCC.CN.CO[S+]1CCC(c2cc3c(=O)[nH]cnc3n(C)c2=O)CC1
InChIInChI=1S/C14H17N3O3S.C2H6.CH5N/c1-17-12-11(13(18)16-8-15-12)7-10(14(17)19)9-3-5-21(20-2)6-4-9;2*1-2/h7-9H,3-6H2,1-2H3;1-2H3;2H2,1H3/p+1
InChIKeyGYQFHNZBHCQIMF-UHFFFAOYSA-O
MW369.51 g/mol
LogP1.28
Rot. Bonds2

About ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione

ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 156737213) has the molecular formula C17H29N4O3S+ and a molecular weight of 369.51 g/mol. Its IUPAC name is ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Nameethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID156737213
Molecular FormulaC17H29N4O3S+
Molecular Weight369.51 g/mol
Exact Mass369.20
IUPAC Nameethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCC.CN.CO[S+]1CCC(c2cc3c(=O)[nH]cnc3n(C)c2=O)CC1
InChIInChI=1S/C14H17N3O3S.C2H6.CH5N/c1-17-12-11(13(18)16-8-15-12)7-10(14(17)19)9-3-5-21(20-2)6-4-9;2*1-2/h7-9H,3-6H2,1-2H3;1-2H3;2H2,1H3/p+1
InChIKeyGYQFHNZBHCQIMF-UHFFFAOYSA-O
XLogP1.28
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 156737213) is ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione is CC.CN.CO[S+]1CCC(c2cc3c(=O)[nH]cnc3n(C)c2=O)CC1.
What is the InChIKey of ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is GYQFHNZBHCQIMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O3S.C2H6.CH5N/c1-17-12-11(13(18)16-8-15-12)7-10(14(17)19)9-3-5-21(20-2)6-4-9;2*1-2/h7-9H,3-6H2,1-2H3;1-2H3;2H2,1H3/p+1.
What are the key properties of ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione?
ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 369.51 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;6-(1-methoxythian-1-ium-4-yl)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 156737213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).