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

C10H10ClN5OS — CID 77059875

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C10H10ClN5OS/c11-6-1-2-8-14-7(5-18-10(12)15-13)3-9(17)16(8)4-6/h1-4H,5,13H2,(H2,12,15)
InChIKeyMPJGPIGIGVDRAR-UHFFFAOYSA-N
MW283.74 g/mol
LogP0.77
Rot. Bonds2

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

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate (PubChem CID 77059875) has the molecular formula C10H10ClN5OS and a molecular weight of 283.74 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
PubChem CID77059875
Molecular FormulaC10H10ClN5OS
Molecular Weight283.74 g/mol
Exact Mass283.03
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C10H10ClN5OS/c11-6-1-2-8-14-7(5-18-10(12)15-13)3-9(17)16(8)4-6/h1-4H,5,13H2,(H2,12,15)
InChIKeyMPJGPIGIGVDRAR-UHFFFAOYSA-N
XLogP0.77
TPSA98.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 50.77
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-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
CID 77059912
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 43248886
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55989165
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 66226296
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199846
3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64915298
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 55444507

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate (CID 77059875) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate is NN=C(N)SCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate?
The InChIKey is MPJGPIGIGVDRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5OS/c11-6-1-2-8-14-7(5-18-10(12)15-13)3-9(17)16(8)4-6/h1-4H,5,13H2,(H2,12,15).
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate has a molecular weight of 283.74 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77059875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).