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

C18H22N6O2 — CID 169377597

IUPAC[3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol
SMILESNC1=NC2(CCCCC2)N(c2ccc(-c3cc(CO)on3)cc2)C(N)=N1
InChIInChI=1S/C18H22N6O2/c19-16-21-17(20)24(18(22-16)8-2-1-3-9-18)13-6-4-12(5-7-13)15-10-14(11-25)26-23-15/h4-7,10,25H,1-3,8-9,11H2,(H4,19,20,21,22)
InChIKeyPIDNRPFGHPMGLD-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.94
Rot. Bonds3

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

[3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol (PubChem CID 169377597) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol
PubChem CID169377597
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name[3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol
SMILESNC1=NC2(CCCCC2)N(c2ccc(-c3cc(CO)on3)cc2)C(N)=N1
InChIInChI=1S/C18H22N6O2/c19-16-21-17(20)24(18(22-16)8-2-1-3-9-18)13-6-4-12(5-7-13)15-10-14(11-25)26-23-15/h4-7,10,25H,1-3,8-9,11H2,(H4,19,20,21,22)
InChIKeyPIDNRPFGHPMGLD-UHFFFAOYSA-N
XLogP1.94
TPSA126.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374767
5-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377118
5-[4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374159
5-(4-pentan-3-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376034
5-(4-methoxy-3-phenylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374737
5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378313
5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373762
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one
CID 169377722
5-(4-bromo-2,6-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373625
10-(4-ethoxyphenyl)-6,8,10-triazaspiro[4.5]deca-6,8-diene-7,9-diamine;hydrochloride
CID 126460073
5-(4-chloro-3-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373756
N-cyclopropyl-2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]acetamide
CID 169374629

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol?
The IUPAC name of [3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol (CID 169377597) is [3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol.
What is the SMILES notation for [3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol?
The canonical SMILES for [3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol is NC1=NC2(CCCCC2)N(c2ccc(-c3cc(CO)on3)cc2)C(N)=N1.
What is the InChIKey of [3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol?
The InChIKey is PIDNRPFGHPMGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c19-16-21-17(20)24(18(22-16)8-2-1-3-9-18)13-6-4-12(5-7-13)15-10-14(11-25)26-23-15/h4-7,10,25H,1-3,8-9,11H2,(H4,19,20,21,22).
What are the key properties of [3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol?
[3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol has a molecular weight of 354.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol is sourced from PubChem (CID 169377597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).