C13H19ClN4O2S — CID 167996467

IUPAC—
SMILES[H]N=S(C)(=O)C1(c2cc(N3CCOCC3C)nc(Cl)n2)CC1
InChIInChI=1S/C13H19ClN4O2S/c1-9-8-20-6-5-18(9)11-7-10(16-12(14)17-11)13(3-4-13)21(2,15)19/h7,9,15H,3-6,8H2,1-2H3
InChIKeyQTQBSOLQWXAFRV-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.02
Rot. Bonds3

About

(PubChem CID 167996467) has the molecular formula C13H19ClN4O2S and a molecular weight of 330.84 g/mol.

Molecular Properties

Compound Name
PubChem CID167996467
Molecular FormulaC13H19ClN4O2S
Molecular Weight330.84 g/mol
Exact Mass330.09
IUPAC Name—
SMILES[H]N=S(C)(=O)C1(c2cc(N3CCOCC3C)nc(Cl)n2)CC1
InChIInChI=1S/C13H19ClN4O2S/c1-9-8-20-6-5-18(9)11-7-10(16-12(14)17-11)13(3-4-13)21(2,15)19/h7,9,15H,3-6,8H2,1-2H3
InChIKeyQTQBSOLQWXAFRV-UHFFFAOYSA-N
XLogP2.02
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 166756222
imino-[1-[2-methoxy-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane
CID 171463158
(3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine
CID 157257781
imino-methyl-[1-[6-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 119081226
[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
CID 174603748
N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
CID 123461629
(3R)-4-[6-chloro-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 166927953
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 154961493
(3R)-3-methyl-4-[6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
CID 141272787
imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane
CID 54762020
imino-methyl-[1-[2-[(3R)-3-methylmorpholin-4-yl]-6-naphthalen-1-ylpyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 166756257

Frequently Asked Questions

What is the IUPAC name of ?
The IUPAC name of (CID 167996467) is not available.
What is the SMILES notation for ?
The canonical SMILES for is [H]N=S(C)(=O)C1(c2cc(N3CCOCC3C)nc(Cl)n2)CC1.
What is the InChIKey of ?
The InChIKey is QTQBSOLQWXAFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2S/c1-9-8-20-6-5-18(9)11-7-10(16-12(14)17-11)13(3-4-13)21(2,15)19/h7,9,15H,3-6,8H2,1-2H3.
What are the key properties of ?
has a molecular weight of 330.84 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for is sourced from PubChem (CID 167996467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).