5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide

C16H21ClN6O — CID 169374632

IUPAC5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)ccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H21ClN6O/c1-20-13(24)11-9-10(17)5-6-12(11)23-15(19)21-14(18)22-16(23)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,20,24)(H4,18,19,21,22)
InChIKeyROMRSTJPDDFWIJ-UHFFFAOYSA-N
MW348.84 g/mol
LogP1.81
Rot. Bonds2

About 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide

5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide (PubChem CID 169374632) has the molecular formula C16H21ClN6O and a molecular weight of 348.84 g/mol. Its IUPAC name is 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide.

Molecular Properties

Compound Name5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide
PubChem CID169374632
Molecular FormulaC16H21ClN6O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC Name5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)ccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H21ClN6O/c1-20-13(24)11-9-10(17)5-6-12(11)23-15(19)21-14(18)22-16(23)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,20,24)(H4,18,19,21,22)
InChIKeyROMRSTJPDDFWIJ-UHFFFAOYSA-N
XLogP1.81
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone
CID 169374258
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169378302
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid
CID 169373966
methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate
CID 169378101
1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
CID 169377769
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
CID 169373670
[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone
CID 169374115
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378229
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide
CID 169374272
5-(5-chloro-2-propylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375856
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide
CID 169374478

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide?
The IUPAC name of 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide (CID 169374632) is 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide.
What is the SMILES notation for 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide?
The canonical SMILES for 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide is CNC(=O)c1cc(Cl)ccc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide?
The InChIKey is ROMRSTJPDDFWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O/c1-20-13(24)11-9-10(17)5-6-12(11)23-15(19)21-14(18)22-16(23)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,20,24)(H4,18,19,21,22).
What are the key properties of 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide?
5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide has a molecular weight of 348.84 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide is sourced from PubChem (CID 169374632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).