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

C19H26N6O — CID 169374961

IUPACN-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C19H26N6O/c1-12-5-6-13(16(26)22-14-7-8-14)11-15(12)25-18(21)23-17(20)24-19(25)9-3-2-4-10-19/h5-6,11,14H,2-4,7-10H2,1H3,(H,22,26)(H4,20,21,23,24)
InChIKeyZBEWPLAVYRXNAJ-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.00
Rot. Bonds3

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

N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide (PubChem CID 169374961) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
PubChem CID169374961
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC NameN-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C19H26N6O/c1-12-5-6-13(16(26)22-14-7-8-14)11-15(12)25-18(21)23-17(20)24-19(25)9-3-2-4-10-19/h5-6,11,14H,2-4,7-10H2,1H3,(H,22,26)(H4,20,21,23,24)
InChIKeyZBEWPLAVYRXNAJ-UHFFFAOYSA-N
XLogP2.00
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide
CID 169374241
4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169374516
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461
3-[5-amino-3-(cyclohexanecarbonyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 67014695
4-amino-N-cyclohexyl-3-methylbenzamide
CID 16773559
5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374603
3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169373806
5-(3,4-difluoro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375741
2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid
CID 169375099
[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone
CID 169378043
8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid
CID 169377248
5-(4-fluoro-2-methyl-6-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373938

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide (CID 169374961) is N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide?
The InChIKey is ZBEWPLAVYRXNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-12-5-6-13(16(26)22-14-7-8-14)11-15(12)25-18(21)23-17(20)24-19(25)9-3-2-4-10-19/h5-6,11,14H,2-4,7-10H2,1H3,(H,22,26)(H4,20,21,23,24).
What are the key properties of N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide?
N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide has a molecular weight of 354.46 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide is sourced from PubChem (CID 169374961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).