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

C16H21N5O2 — CID 169378317

IUPAC4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H21N5O2/c1-10-9-11(13(22)23)5-6-12(10)21-15(18)19-14(17)20-16(21)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,22,23)(H4,17,18,19,20)
InChIKeyMLBCUNXGPWUPPR-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.80
Rot. Bonds2

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

4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid (PubChem CID 169378317) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
PubChem CID169378317
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H21N5O2/c1-10-9-11(13(22)23)5-6-12(10)21-15(18)19-14(17)20-16(21)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,22,23)(H4,17,18,19,20)
InChIKeyMLBCUNXGPWUPPR-UHFFFAOYSA-N
XLogP1.80
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid?
The IUPAC name of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid (CID 169378317) is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid?
The InChIKey is MLBCUNXGPWUPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-10-9-11(13(22)23)5-6-12(10)21-15(18)19-14(17)20-16(21)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,22,23)(H4,17,18,19,20).
What are the key properties of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid?
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid has a molecular weight of 315.38 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid is sourced from PubChem (CID 169378317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).