(E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

C27H31N5O3 — CID 52711627

IUPAC(E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C27H31N5O3/c1-29-20-23(26(34)30(2)27(29)35)10-13-25(33)28-24-11-8-22(9-12-24)19-32-16-14-31(15-17-32)18-21-6-4-3-5-7-21/h3-13,20H,14-19H2,1-2H3,(H,28,33)/b13-10+
InChIKeyUBJPCUVNHCYRSZ-JLHYYAGUSA-N
MW473.58 g/mol
LogP2.05
Rot. Bonds7

About (E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

(E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 52711627) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID52711627
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C27H31N5O3/c1-29-20-23(26(34)30(2)27(29)35)10-13-25(33)28-24-11-8-22(9-12-24)19-32-16-14-31(15-17-32)18-21-6-4-3-5-7-21/h3-13,20H,14-19H2,1-2H3,(H,28,33)/b13-10+
InChIKeyUBJPCUVNHCYRSZ-JLHYYAGUSA-N
XLogP2.05
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 52711627) is (E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(=O)n(C)c1=O.
What is the InChIKey of (E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is UBJPCUVNHCYRSZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-29-20-23(26(34)30(2)27(29)35)10-13-25(33)28-24-11-8-22(9-12-24)19-32-16-14-31(15-17-32)18-21-6-4-3-5-7-21/h3-13,20H,14-19H2,1-2H3,(H,28,33)/b13-10+.
What are the key properties of (E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
(E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 473.58 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 52711627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).