N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

C23H23N5O2 — CID 175329846

IUPACN-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2cc(Nc3ccc(C4CNCCO4)cc3)ncn2)cc1
InChIInChI=1S/C23H23N5O2/c1-2-23(29)28-19-7-3-16(4-8-19)20-13-22(26-15-25-20)27-18-9-5-17(6-10-18)21-14-24-11-12-30-21/h2-10,13,15,21,24H,1,11-12,14H2,(H,28,29)(H,25,26,27)
InChIKeyHRGYHBWNGSZRIA-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.67
Rot. Bonds6

About N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 175329846) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID175329846
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2cc(Nc3ccc(C4CNCCO4)cc3)ncn2)cc1
InChIInChI=1S/C23H23N5O2/c1-2-23(29)28-19-7-3-16(4-8-19)20-13-22(26-15-25-20)27-18-9-5-17(6-10-18)21-14-24-11-12-30-21/h2-10,13,15,21,24H,1,11-12,14H2,(H,28,29)(H,25,26,27)
InChIKeyHRGYHBWNGSZRIA-UHFFFAOYSA-N
XLogP3.67
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 175329846) is N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2cc(Nc3ccc(C4CNCCO4)cc3)ncn2)cc1.
What is the InChIKey of N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is HRGYHBWNGSZRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-23(29)28-19-7-3-16(4-8-19)20-13-22(26-15-25-20)27-18-9-5-17(6-10-18)21-14-24-11-12-30-21/h2-10,13,15,21,24H,1,11-12,14H2,(H,28,29)(H,25,26,27).
What are the key properties of N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 401.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175329846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).