3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid

C15H17Cl2N5O2 — CID 169373806

IUPAC3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
SMILESNC1=NC2(CCCCC2)N(c2c(Cl)cc(C(=O)O)cc2Cl)C(N)=N1
InChIInChI=1S/C15H17Cl2N5O2/c16-9-6-8(12(23)24)7-10(17)11(9)22-14(19)20-13(18)21-15(22)4-2-1-3-5-15/h6-7H,1-5H2,(H,23,24)(H4,18,19,20,21)
InChIKeyQEIRMJQBXNZFFH-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.80
Rot. Bonds2

About 3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid

3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid (PubChem CID 169373806) has the molecular formula C15H17Cl2N5O2 and a molecular weight of 370.24 g/mol. Its IUPAC name is 3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
PubChem CID169373806
Molecular FormulaC15H17Cl2N5O2
Molecular Weight370.24 g/mol
Exact Mass369.08
IUPAC Name3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
SMILESNC1=NC2(CCCCC2)N(c2c(Cl)cc(C(=O)O)cc2Cl)C(N)=N1
InChIInChI=1S/C15H17Cl2N5O2/c16-9-6-8(12(23)24)7-10(17)11(9)22-14(19)20-13(18)21-15(22)4-2-1-3-5-15/h6-7H,1-5H2,(H,23,24)(H4,18,19,20,21)
InChIKeyQEIRMJQBXNZFFH-UHFFFAOYSA-N
XLogP2.80
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-bromo-2,6-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373625
4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169375360
5-(2,4-dichloro-6-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373713
3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol
CID 169377712
2,6-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenol
CID 169378221
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid
CID 169374112
4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169374516
5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375079
5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373941
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid
CID 169378243

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid (CID 169373806) is 3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid is NC1=NC2(CCCCC2)N(c2c(Cl)cc(C(=O)O)cc2Cl)C(N)=N1.
What is the InChIKey of 3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
The InChIKey is QEIRMJQBXNZFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N5O2/c16-9-6-8(12(23)24)7-10(17)11(9)22-14(19)20-13(18)21-15(22)4-2-1-3-5-15/h6-7H,1-5H2,(H,23,24)(H4,18,19,20,21).
What are the key properties of 3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid has a molecular weight of 370.24 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid is sourced from PubChem (CID 169373806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).