2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine

C30H35N9 — CID 139976678

IUPAC2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(Nc2ccccc2)nc(NN=C(C)c2cccc(N(C)C)c2)n1)c1cccc(N(C)C)c1
InChIInChI=1S/C30H35N9/c1-21(23-12-10-16-26(18-23)38(3)4)34-36-29-20-28(31-25-14-8-7-9-15-25)32-30(33-29)37-35-22(2)24-13-11-17-27(19-24)39(5)6/h7-20H,1-6H3,(H3,31,32,33,36,37)
InChIKeyMIDBRYYVWHUHMT-UHFFFAOYSA-N
MW521.67 g/mol
LogP6.02
Rot. Bonds10

About 2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine

2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 139976678) has the molecular formula C30H35N9 and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
PubChem CID139976678
Molecular FormulaC30H35N9
Molecular Weight521.67 g/mol
Exact Mass521.30
IUPAC Name2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(Nc2ccccc2)nc(NN=C(C)c2cccc(N(C)C)c2)n1)c1cccc(N(C)C)c1
InChIInChI=1S/C30H35N9/c1-21(23-12-10-16-26(18-23)38(3)4)34-36-29-20-28(31-25-14-8-7-9-15-25)32-30(33-29)37-35-22(2)24-13-11-17-27(19-24)39(5)6/h7-20H,1-6H3,(H3,31,32,33,36,37)
InChIKeyMIDBRYYVWHUHMT-UHFFFAOYSA-N
XLogP6.02
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 56.02
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-[1-(4-fluorophenyl)ethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 4079235
(NE)-N-[1-[3-(dimethylamino)phenyl]ethylidene]hydroxylamine
CID 118412119
4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[4-[2-(1-pyridin-4-ylethylidene)hydrazinyl]phenyl]pyrimidine-2,4,6-triamine
CID 139976309
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013557
4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide
CID 139976591
4-N-(2,4-dimethylphenyl)-6-N-phenyl-2-N-(1-phenylethylideneamino)-1,3,5-triazine-2,4,6-triamine
CID 78460794
6-chloro-N-[1-[4-(dimethylamino)phenyl]ethylideneamino]-2-methylpyrimidin-4-amine
CID 72577519
ethane;N-[(Z)-1-phenylethylideneamino]aniline
CID 91599108
3-[[[6-anilino-2-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 139976250
4-methyl-N-[(E)-1-phenylethylideneamino]quinolin-2-amine
CID 15352710
N-[1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine
CID 3099348
4-N-[4-(dimethylamino)phenyl]-6-N-phenylpyrimidine-4,6-diamine
CID 112864777

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine (CID 139976678) is 2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine is CC(=NNc1cc(Nc2ccccc2)nc(NN=C(C)c2cccc(N(C)C)c2)n1)c1cccc(N(C)C)c1.
What is the InChIKey of 2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is MIDBRYYVWHUHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9/c1-21(23-12-10-16-26(18-23)38(3)4)34-36-29-20-28(31-25-14-8-7-9-15-25)32-30(33-29)37-35-22(2)24-13-11-17-27(19-24)39(5)6/h7-20H,1-6H3,(H3,31,32,33,36,37).
What are the key properties of 2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?
2-N,4-N-bis[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 521.67 g/mol, XLogP of 6.02, 10 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[1-[3-(dimethylamino)phenyl]ethylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).