5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine

C19H16N6O2 — CID 54609988

IUPAC5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine
SMILESNc1nc(N)c(/N=C/C=C\c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1
InChIInChI=1S/C19H16N6O2/c20-18-17(16(23-19(21)24-18)14-6-2-1-3-7-14)22-12-4-5-13-8-10-15(11-9-13)25(26)27/h1-12H,(H4,20,21,23,24)/b5-4-,22-12+
InChIKeyVSLWSTSTUSVHGC-HRWFTLCUSA-N
MW360.38 g/mol
LogP3.63
Rot. Bonds5

About 5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine

5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine (PubChem CID 54609988) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine
PubChem CID54609988
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine
SMILESNc1nc(N)c(/N=C/C=C\c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1
InChIInChI=1S/C19H16N6O2/c20-18-17(16(23-19(21)24-18)14-6-2-1-3-7-14)22-12-4-5-13-8-10-15(11-9-13)25(26)27/h1-12H,(H4,20,21,23,24)/b5-4-,22-12+
InChIKeyVSLWSTSTUSVHGC-HRWFTLCUSA-N
XLogP3.63
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-4-phenylphenol
CID 6245849
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
CID 92529886
2-amino-4-(4-nitrophenyl)indeno[1,2-d]pyrimidin-5-one
CID 127028908
N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 10030943
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
N'-[(E)-2-(4-nitrophenyl)ethenyl]benzenecarboximidamide
CID 13000099
(Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile
CID 139048156
(E)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 1047668
methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065466

Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine (CID 54609988) is 5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine is Nc1nc(N)c(/N=C/C=C\c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1.
What is the InChIKey of 5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine?
The InChIKey is VSLWSTSTUSVHGC-HRWFTLCUSA-N. The full InChI is InChI=1S/C19H16N6O2/c20-18-17(16(23-19(21)24-18)14-6-2-1-3-7-14)22-12-4-5-13-8-10-15(11-9-13)25(26)27/h1-12H,(H4,20,21,23,24)/b5-4-,22-12+.
What are the key properties of 5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine?
5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine has a molecular weight of 360.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 54609988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).