(E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C27H29N5O3 — CID 1027514

IUPAC(E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCCc1nc(C)nc(N2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C27H29N5O3/c1-3-25-24(19-22-7-5-4-6-8-22)27(29-20(2)28-25)31-17-15-30(16-18-31)26(33)14-11-21-9-12-23(13-10-21)32(34)35/h4-14H,3,15-19H2,1-2H3/b14-11+
InChIKeyCPRYFYBNRTXCGP-SDNWHVSQSA-N
MW471.56 g/mol
LogP4.21
Rot. Bonds7

About (E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 1027514) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is (E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID1027514
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name(E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCCc1nc(C)nc(N2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C27H29N5O3/c1-3-25-24(19-22-7-5-4-6-8-22)27(29-20(2)28-25)31-17-15-30(16-18-31)26(33)14-11-21-9-12-23(13-10-21)32(34)35/h4-14H,3,15-19H2,1-2H3/b14-11+
InChIKeyCPRYFYBNRTXCGP-SDNWHVSQSA-N
XLogP4.21
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 1029547
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 5101787
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 1027917
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1027292
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
CID 4193737
N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 4199979
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 1029573
5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 1030052
(2-chlorophenyl)-[4-[6-ethyl-2-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83282911

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 1027514) is (E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is CCc1nc(C)nc(N2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccccc1.
What is the InChIKey of (E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is CPRYFYBNRTXCGP-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-3-25-24(19-22-7-5-4-6-8-22)27(29-20(2)28-25)31-17-15-30(16-18-31)26(33)14-11-21-9-12-23(13-10-21)32(34)35/h4-14H,3,15-19H2,1-2H3/b14-11+.
What are the key properties of (E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 471.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 1027514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).