(E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide

C19H23N5O2 — CID 90543787

IUPAC(E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(N3CCN(C)CC3)ncn2)cc1
InChIInChI=1S/C19H23N5O2/c1-23-9-11-24(12-10-23)18-13-17(20-14-21-18)22-19(25)8-5-15-3-6-16(26-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,20,21,22,25)/b8-5+
InChIKeyHCSFDEIBRHMKRI-VMPITWQZSA-N
MW353.43 g/mol
LogP1.89
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide (PubChem CID 90543787) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
PubChem CID90543787
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(N3CCN(C)CC3)ncn2)cc1
InChIInChI=1S/C19H23N5O2/c1-23-9-11-24(12-10-23)18-13-17(20-14-21-18)22-19(25)8-5-15-3-6-16(26-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,20,21,22,25)/b8-5+
InChIKeyHCSFDEIBRHMKRI-VMPITWQZSA-N
XLogP1.89
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide (CID 90543787) is (E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(N3CCN(C)CC3)ncn2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide?
The InChIKey is HCSFDEIBRHMKRI-VMPITWQZSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-23-9-11-24(12-10-23)18-13-17(20-14-21-18)22-19(25)8-5-15-3-6-16(26-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,20,21,22,25)/b8-5+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide has a molecular weight of 353.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide is sourced from PubChem (CID 90543787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).