1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea

C22H27N7O2 — CID 169376681

IUPAC1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)cc1
InChIInChI=1S/C22H27N7O2/c1-31-18-11-7-16(8-12-18)26-21(30)25-15-5-9-17(10-6-15)29-20(24)27-19(23)28-22(29)13-3-2-4-14-22/h5-12H,2-4,13-14H2,1H3,(H2,25,26,30)(H4,23,24,27,28)
InChIKeyFCSBWFWCIGNBNG-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.45
Rot. Bonds4

About 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea

1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 169376681) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea
PubChem CID169376681
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)cc1
InChIInChI=1S/C22H27N7O2/c1-31-18-11-7-16(8-12-18)26-21(30)25-15-5-9-17(10-6-15)29-20(24)27-19(23)28-22(29)13-3-2-4-14-22/h5-12H,2-4,13-14H2,1H3,(H2,25,26,30)(H4,23,24,27,28)
InChIKeyFCSBWFWCIGNBNG-UHFFFAOYSA-N
XLogP3.45
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]urea
CID 169375975
N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide
CID 169375303
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
5-(4-propoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377453
10-(4-ethoxyphenyl)-6,8,10-triazaspiro[4.5]deca-6,8-diene-7,9-diamine;hydrochloride
CID 126460073
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
CID 169373598
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
CID 169376707
methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate
CID 169377231
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
CID 169377406
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid
CID 169376953
5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea (CID 169376681) is 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)cc1.
What is the InChIKey of 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is FCSBWFWCIGNBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-31-18-11-7-16(8-12-18)26-21(30)25-15-5-9-17(10-6-15)29-20(24)27-19(23)28-22(29)13-3-2-4-14-22/h5-12H,2-4,13-14H2,1H3,(H2,25,26,30)(H4,23,24,27,28).
What are the key properties of 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea?
1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 421.51 g/mol, XLogP of 3.45, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 169376681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).