2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine

C31H31N7O — CID 139976561

IUPAC2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1nc(NN=C2CCc3ccc(C)cc32)cc(NN=C2CCc3ccc(C)cc32)n1
InChIInChI=1S/C31H31N7O/c1-19-8-10-21-12-14-25(23(21)16-19)35-37-29-18-30(34-31(33-29)32-27-6-4-5-7-28(27)39-3)38-36-26-15-13-22-11-9-20(2)17-24(22)26/h4-11,16-18H,12-15H2,1-3H3,(H3,32,33,34,37,38)
InChIKeyCEYFGEGFLYSVOK-UHFFFAOYSA-N
MW517.64 g/mol
LogP6.37
Rot. Bonds7

About 2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine

2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine (PubChem CID 139976561) has the molecular formula C31H31N7O and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine
PubChem CID139976561
Molecular FormulaC31H31N7O
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC Name2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1nc(NN=C2CCc3ccc(C)cc32)cc(NN=C2CCc3ccc(C)cc32)n1
InChIInChI=1S/C31H31N7O/c1-19-8-10-21-12-14-25(23(21)16-19)35-37-29-18-30(34-31(33-29)32-27-6-4-5-7-28(27)39-3)38-36-26-15-13-22-11-9-20(2)17-24(22)26/h4-11,16-18H,12-15H2,1-3H3,(H3,32,33,34,37,38)
InChIKeyCEYFGEGFLYSVOK-UHFFFAOYSA-N
XLogP6.37
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-methoxy-5-methylphenyl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112930956
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(4-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976033
2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976385
4-N-(2,5-dimethylphenyl)-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112865199
4-N-(2-methoxy-5-methylphenyl)-6-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112927111
3-N-(2-chlorophenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965788
6-chloro-2-N,4-N-bis(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3634041
4-N-(2-bromophenyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930517
4-N-benzyl-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112889503
3-N-(2-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964908
4-N-(2-methoxy-5-methylphenyl)-6-methyl-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112930961
2-N-(4-chloro-2-methylphenyl)-4-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930048

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine (CID 139976561) is 2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine is COc1ccccc1Nc1nc(NN=C2CCc3ccc(C)cc32)cc(NN=C2CCc3ccc(C)cc32)n1.
What is the InChIKey of 2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine?
The InChIKey is CEYFGEGFLYSVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O/c1-19-8-10-21-12-14-25(23(21)16-19)35-37-29-18-30(34-31(33-29)32-27-6-4-5-7-28(27)39-3)38-36-26-15-13-22-11-9-20(2)17-24(22)26/h4-11,16-18H,12-15H2,1-3H3,(H3,32,33,34,37,38).
What are the key properties of 2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine?
2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine has a molecular weight of 517.64 g/mol, XLogP of 6.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).