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

C17H23ClN6O — CID 169374272

IUPAC2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide
SMILESCCNC(=O)c1cc(N2C(N)=NC(N)=NC23CCCCC3)ccc1Cl
InChIInChI=1S/C17H23ClN6O/c1-2-21-14(25)12-10-11(6-7-13(12)18)24-16(20)22-15(19)23-17(24)8-4-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,21,25)(H4,19,20,22,23)
InChIKeyKYKLDBZHBKMVOJ-UHFFFAOYSA-N
MW362.87 g/mol
LogP2.20
Rot. Bonds3

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

2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide (PubChem CID 169374272) has the molecular formula C17H23ClN6O and a molecular weight of 362.87 g/mol. Its IUPAC name is 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide.

Molecular Properties

Compound Name2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide
PubChem CID169374272
Molecular FormulaC17H23ClN6O
Molecular Weight362.87 g/mol
Exact Mass362.16
IUPAC Name2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide
SMILESCCNC(=O)c1cc(N2C(N)=NC(N)=NC23CCCCC3)ccc1Cl
InChIInChI=1S/C17H23ClN6O/c1-2-21-14(25)12-10-11(6-7-13(12)18)24-16(20)22-15(19)23-17(24)8-4-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,21,25)(H4,19,20,22,23)
InChIKeyKYKLDBZHBKMVOJ-UHFFFAOYSA-N
XLogP2.20
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 52.20
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
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
CID 169378350
5-(4-chloro-3-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373756
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169376493
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169375360
5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide
CID 169374632
5-(4-chloro-3-ethyl-2-methylquinolin-6-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377264
5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
CID 169373913
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
CID 169376707
N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide
CID 169375303

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide?
The IUPAC name of 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide (CID 169374272) is 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide.
What is the SMILES notation for 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide?
The canonical SMILES for 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide is CCNC(=O)c1cc(N2C(N)=NC(N)=NC23CCCCC3)ccc1Cl.
What is the InChIKey of 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide?
The InChIKey is KYKLDBZHBKMVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6O/c1-2-21-14(25)12-10-11(6-7-13(12)18)24-16(20)22-15(19)23-17(24)8-4-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,21,25)(H4,19,20,22,23).
What are the key properties of 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide?
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide has a molecular weight of 362.87 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide is sourced from PubChem (CID 169374272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).