1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea

C18H20N6O — CID 66556924

IUPAC1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1
InChIInChI=1S/C18H20N6O/c1-2-20-18(25)23-11-6-8-12(9-7-11)24-14-5-3-4-13(14)15-16(24)17(19)22-10-21-15/h6-10H,2-5H2,1H3,(H2,19,21,22)(H2,20,23,25)
InChIKeyXFVMABOBZPFMDQ-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.63
Rot. Bonds3

About 1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea

1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea (PubChem CID 66556924) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea
PubChem CID66556924
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1
InChIInChI=1S/C18H20N6O/c1-2-20-18(25)23-11-6-8-12(9-7-11)24-14-5-3-4-13(14)15-16(24)17(19)22-10-21-15/h6-10H,2-5H2,1H3,(H2,19,21,22)(H2,20,23,25)
InChIKeyXFVMABOBZPFMDQ-UHFFFAOYSA-N
XLogP2.63
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylurea
CID 66556746
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide
CID 66556925
2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide
CID 121265512
7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane
CID 161036604
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 121265781
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide
CID 121265898
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-cyclohexylacetamide
CID 121265652
(Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide
CID 145054625
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide
CID 121265795
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole
CID 145054629
tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate
CID 121265710
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-(2,1,3-benzoxadiazol-5-yl)acetamide
CID 121265493

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea?
The IUPAC name of 1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea (CID 66556924) is 1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1.
What is the InChIKey of 1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea?
The InChIKey is XFVMABOBZPFMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-2-20-18(25)23-11-6-8-12(9-7-11)24-14-5-3-4-13(14)15-16(24)17(19)22-10-21-15/h6-10H,2-5H2,1H3,(H2,19,21,22)(H2,20,23,25).
What are the key properties of 1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea?
1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea has a molecular weight of 336.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-ethylurea is sourced from PubChem (CID 66556924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).