(E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate

C21H18N5O4- — CID 7452741

IUPAC(E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate
SMILESCc1nc(Nc2cccc(/C=C/C(=O)[O-])c2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H19N5O4/c1-14-19(26(29)30)20(25(2)17-9-4-3-5-10-17)24-21(22-14)23-16-8-6-7-15(13-16)11-12-18(27)28/h3-13H,1-2H3,(H,27,28)(H,22,23,24)/p-1/b12-11+
InChIKeyLBWZHRWFOVRSTP-VAWYXSNFSA-M
MW404.41 g/mol
LogP2.97
Rot. Bonds7

About (E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate

(E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate (PubChem CID 7452741) has the molecular formula C21H18N5O4- and a molecular weight of 404.41 g/mol. Its IUPAC name is (E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate
PubChem CID7452741
Molecular FormulaC21H18N5O4-
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name(E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate
SMILESCc1nc(Nc2cccc(/C=C/C(=O)[O-])c2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H19N5O4/c1-14-19(26(29)30)20(25(2)17-9-4-3-5-10-17)24-21(22-14)23-16-8-6-7-15(13-16)11-12-18(27)28/h3-13H,1-2H3,(H,27,28)(H,22,23,24)/p-1/b12-11+
InChIKeyLBWZHRWFOVRSTP-VAWYXSNFSA-M
XLogP2.97
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate (CID 7452741) is (E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate is Cc1nc(Nc2cccc(/C=C/C(=O)[O-])c2)nc(N(C)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of (E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate?
The InChIKey is LBWZHRWFOVRSTP-VAWYXSNFSA-M. The full InChI is InChI=1S/C21H19N5O4/c1-14-19(26(29)30)20(25(2)17-9-4-3-5-10-17)24-21(22-14)23-16-8-6-7-15(13-16)11-12-18(27)28/h3-13H,1-2H3,(H,27,28)(H,22,23,24)/p-1/b12-11+.
What are the key properties of (E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate?
(E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate has a molecular weight of 404.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 7452741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).