N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide

C26H24Cl2N10O4 — CID 86268977

About N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide (PubChem CID 86268977) has the molecular formula C26H24Cl2N10O4 and a molecular weight of 611.45 g/mol. Its IUPAC name is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide
• PubChem CID: 86268977
• Molecular Formula: C26H24Cl2N10O4
• Molecular Weight: 611.45 g/mol
• Exact Mass: 610.14
• IUPAC Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nnn(C)n2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C26H24Cl2N10O4/c1-6-19(39)30-16-9-13(23-33-35-37(3)34-23)7-8-15(16)31-25-29-11-14-12-38(26(40)36(2)24(14)32-25)22-20(27)17(41-4)10-18(42-5)21(22)28/h6-11H,1,12H2,2-5H3,(H,30,39)(H,29,31,32)
• InChIKey: IGNJKJKHQQECPI-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 152.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.45
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide (CID 86268977) is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nnn(C)n2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide?

The InChIKey is IGNJKJKHQQECPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N10O4/c1-6-19(39)30-16-9-13(23-33-35-37(3)34-23)7-8-15(16)31-25-29-11-14-12-38(26(40)36(2)24(14)32-25)22-20(27)17(41-4)10-18(42-5)21(22)28/h6-11H,1,12H2,2-5H3,(H,30,39)(H,29,31,32).

What are the key properties of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide?

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 611.45 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(2-methyltetrazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 86268977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).