(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate

C11H13N5OS — CID 77059912

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
SMILESCc1ccc2nc(CSC(N)=NN)cc(=O)n2c1
InChIInChI=1S/C11H13N5OS/c1-7-2-3-9-14-8(6-18-11(12)15-13)4-10(17)16(9)5-7/h2-5H,6,13H2,1H3,(H2,12,15)
InChIKeyOVDPNNBDERMTMX-UHFFFAOYSA-N
MW263.33 g/mol
LogP0.42
Rot. Bonds2

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate (PubChem CID 77059912) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
PubChem CID77059912
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
SMILESCc1ccc2nc(CSC(N)=NN)cc(=O)n2c1
InChIInChI=1S/C11H13N5OS/c1-7-2-3-9-14-8(6-18-11(12)15-13)4-10(17)16(9)5-7/h2-5H,6,13H2,1H3,(H2,12,15)
InChIKeyOVDPNNBDERMTMX-UHFFFAOYSA-N
XLogP0.42
TPSA98.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
CID 77059875
2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43298988
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43249315
2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16611538
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
7-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 7556695
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
CID 42917021
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7665347
7-methyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9407685
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 55354994
2-[butyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]acetamide
CID 56812870
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2096543

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate (CID 77059912) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate is Cc1ccc2nc(CSC(N)=NN)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate?
The InChIKey is OVDPNNBDERMTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-7-2-3-9-14-8(6-18-11(12)15-13)4-10(17)16(9)5-7/h2-5H,6,13H2,1H3,(H2,12,15).
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate has a molecular weight of 263.33 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77059912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).