N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide

C25H21Cl2N5O4 — CID 137289318

About N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide

N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 137289318) has the molecular formula C25H21Cl2N5O4 and a molecular weight of 526.38 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide
• PubChem CID: 137289318
• Molecular Formula: C25H21Cl2N5O4
• Molecular Weight: 526.38 g/mol
• Exact Mass: 525.10
• IUPAC Name: N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C)c1Nc1cc2c(=O)[nH]c(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C25H21Cl2N5O4/c1-5-19(33)29-14-8-6-7-12(2)23(14)31-18-9-13-15(11-28-18)30-24(32-25(13)34)20-21(26)16(35-3)10-17(36-4)22(20)27/h5-11H,1H2,2-4H3,(H,28,31)(H,29,33)(H,30,32,34)
• InChIKey: NQKHRQIDVXRLBF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide (CID 137289318) is N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1cc2c(=O)[nH]c(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

What is the InChIKey of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide?

The InChIKey is NQKHRQIDVXRLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O4/c1-5-19(33)29-14-8-6-7-12(2)23(14)31-18-9-13-15(11-28-18)30-24(32-25(13)34)20-21(26)16(35-3)10-17(36-4)22(20)27/h5-11H,1H2,2-4H3,(H,28,31)(H,29,33)(H,30,32,34).

What are the key properties of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide?

N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 526.38 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 137289318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).