7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C27H28N6O2 — CID 141384817

IUPAC7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C27H28N6O2/c1-2-24(34)31-15-13-23(14-16-31)33-25-21(17-28-26(30-25)29-22-11-7-4-8-12-22)19-32(27(33)35)18-20-9-5-3-6-10-20/h2-12,17,23H,1,13-16,18-19H2,(H,28,29,30)
InChIKeyBESJVITVSSKURS-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.34
Rot. Bonds6

About 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one

7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 141384817) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID141384817
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C27H28N6O2/c1-2-24(34)31-15-13-23(14-16-31)33-25-21(17-28-26(30-25)29-22-11-7-4-8-12-22)19-32(27(33)35)18-20-9-5-3-6-10-20/h2-12,17,23H,1,13-16,18-19H2,(H,28,29,30)
InChIKeyBESJVITVSSKURS-UHFFFAOYSA-N
XLogP4.34
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.34
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 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 141384817) is 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one is C=CC(=O)N1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccccc4)nc32)CC1.
What is the InChIKey of 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is BESJVITVSSKURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-2-24(34)31-15-13-23(14-16-31)33-25-21(17-28-26(30-25)29-22-11-7-4-8-12-22)19-32(27(33)35)18-20-9-5-3-6-10-20/h2-12,17,23H,1,13-16,18-19H2,(H,28,29,30).
What are the key properties of 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 468.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 141384817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).