2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine

C30H29N7O2 — CID 139976385

IUPAC2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1ccc2c(c1)CCC2=NNc1cc(Nc2ccccc2)nc(NN=C2CCc3cc(OC)ccc32)n1
InChIInChI=1S/C30H29N7O2/c1-38-22-10-12-24-19(16-22)8-14-26(24)34-36-29-18-28(31-21-6-4-3-5-7-21)32-30(33-29)37-35-27-15-9-20-17-23(39-2)11-13-25(20)27/h3-7,10-13,16-18H,8-9,14-15H2,1-2H3,(H3,31,32,33,36,37)
InChIKeyVSDHCQZOYNRLEB-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.76
Rot. Bonds8

About 2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine

2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 139976385) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine
PubChem CID139976385
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Name2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1ccc2c(c1)CCC2=NNc1cc(Nc2ccccc2)nc(NN=C2CCc3cc(OC)ccc32)n1
InChIInChI=1S/C30H29N7O2/c1-38-22-10-12-24-19(16-22)8-14-26(24)34-36-29-18-28(31-21-6-4-3-5-7-21)32-30(33-29)37-35-27-15-9-20-17-23(39-2)11-13-25(20)27/h3-7,10-13,16-18H,8-9,14-15H2,1-2H3,(H3,31,32,33,36,37)
InChIKeyVSDHCQZOYNRLEB-UHFFFAOYSA-N
XLogP5.76
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976216
4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 139976197
2-N,4-N-bis[(4-methoxyphenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976229
2-N-(2-methoxyphenyl)-4-N,6-N-bis[(6-methyl-2,3-dihydroinden-1-ylidene)amino]pyrimidine-2,4,6-triamine
CID 139976561
8-methoxy-N-(4-methoxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 18918768
N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylaniline
CID 6076381
N-[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-2-naphthalen-1-ylacetamide
CID 5091527
4-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-N-phenylpyrimidine-2,4-diamine
CID 46847417
N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline
CID 9059234
4-N-(2,4-dimethoxyphenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876906
4-[(2E)-2-(6-methoxy-2,3-dihydroinden-1-ylidene)hydrazinyl]benzoic acid
CID 154862519
2-N-benzyl-4-N-(4-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936904

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine (CID 139976385) is 2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine is COc1ccc2c(c1)CCC2=NNc1cc(Nc2ccccc2)nc(NN=C2CCc3cc(OC)ccc32)n1.
What is the InChIKey of 2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is VSDHCQZOYNRLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-38-22-10-12-24-19(16-22)8-14-26(24)34-36-29-18-28(31-21-6-4-3-5-7-21)32-30(33-29)37-35-27-15-9-20-17-23(39-2)11-13-25(20)27/h3-7,10-13,16-18H,8-9,14-15H2,1-2H3,(H3,31,32,33,36,37).
What are the key properties of 2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine?
2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 519.61 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).