1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea

C19H23N7O — CID 73346149

IUPAC1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(CNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H23N7O/c1-19(2)25-16(20)24-17(21)26(19)15-10-8-13(9-11-15)12-22-18(27)23-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H2,22,23,27)(H4,20,21,24,25)
InChIKeySPUVFUIJJGPVMC-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.19
Rot. Bonds4

About 1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea

1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea (PubChem CID 73346149) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea
PubChem CID73346149
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(CNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H23N7O/c1-19(2)25-16(20)24-17(21)26(19)15-10-8-13(9-11-15)12-22-18(27)23-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H2,22,23,27)(H4,20,21,24,25)
InChIKeySPUVFUIJJGPVMC-UHFFFAOYSA-N
XLogP2.19
TPSA121.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea?
The IUPAC name of 1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea (CID 73346149) is 1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea is CC1(C)N=C(N)N=C(N)N1c1ccc(CNC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea?
The InChIKey is SPUVFUIJJGPVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-19(2)25-16(20)24-17(21)26(19)15-10-8-13(9-11-15)12-22-18(27)23-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H2,22,23,27)(H4,20,21,24,25).
What are the key properties of 1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea?
1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea has a molecular weight of 365.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea is sourced from PubChem (CID 73346149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).