N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C25H24N6O4 — CID 166655088

About N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 166655088) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 166655088
• Molecular Formula: C25H24N6O4
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.19
• IUPAC Name: N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CC1CC1)C(=O)N(c1cc(O)cc(O)c1)C2
• InChI: InChI=1S/C25H24N6O4/c1-2-22(34)27-20-5-3-4-6-21(20)28-24-26-12-16-14-30(17-9-18(32)11-19(33)10-17)25(35)31(23(16)29-24)13-15-7-8-15/h2-6,9-12,15,32-33H,1,7-8,13-14H2,(H,27,34)(H,26,28,29)
• InChIKey: YUQLHTCPLQXQOM-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 130.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
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-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 166655088) is N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CC1CC1)C(=O)N(c1cc(O)cc(O)c1)C2.

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

The InChIKey is YUQLHTCPLQXQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-2-22(34)27-20-5-3-4-6-21(20)28-24-26-12-16-14-30(17-9-18(32)11-19(33)10-17)25(35)31(23(16)29-24)13-15-7-8-15/h2-6,9-12,15,32-33H,1,7-8,13-14H2,(H,27,34)(H,26,28,29).

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

N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 472.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166655088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).