(E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide

C18H20ClN5O — CID 122299086

IUPAC(E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide
SMILESCN1CCN(c2ncc(NC(=O)/C=C/c3ccccc3Cl)cn2)CC1
InChIInChI=1S/C18H20ClN5O/c1-23-8-10-24(11-9-23)18-20-12-15(13-21-18)22-17(25)7-6-14-4-2-3-5-16(14)19/h2-7,12-13H,8-11H2,1H3,(H,22,25)/b7-6+
InChIKeyDQLRFWLLWNVQIX-VOTSOKGWSA-N
MW357.85 g/mol
LogP2.53
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide (PubChem CID 122299086) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide
PubChem CID122299086
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide
SMILESCN1CCN(c2ncc(NC(=O)/C=C/c3ccccc3Cl)cn2)CC1
InChIInChI=1S/C18H20ClN5O/c1-23-8-10-24(11-9-23)18-20-12-15(13-21-18)22-17(25)7-6-14-4-2-3-5-16(14)19/h2-7,12-13H,8-11H2,1H3,(H,22,25)/b7-6+
InChIKeyDQLRFWLLWNVQIX-VOTSOKGWSA-N
XLogP2.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide (CID 122299086) is (E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide is CN1CCN(c2ncc(NC(=O)/C=C/c3ccccc3Cl)cn2)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide?
The InChIKey is DQLRFWLLWNVQIX-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-23-8-10-24(11-9-23)18-20-12-15(13-21-18)22-17(25)7-6-14-4-2-3-5-16(14)19/h2-7,12-13H,8-11H2,1H3,(H,22,25)/b7-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide has a molecular weight of 357.85 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 122299086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).