5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C22H21ClN6O4 — CID 24989020

About 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide

5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 24989020) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

• Compound Name: 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide
• PubChem CID: 24989020
• Molecular Formula: C22H21ClN6O4
• Molecular Weight: 468.90 g/mol
• Exact Mass: 468.13
• IUPAC Name: 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide
• SMILES: CC1(NC(=O)c2cc(Cl)c(N)c3c2OCCO3)CCCn2c1nc(-c1ccncn1)cc2=O
• InChI: InChI=1S/C22H21ClN6O4/c1-22(28-20(31)12-9-13(23)17(24)19-18(12)32-7-8-33-19)4-2-6-29-16(30)10-15(27-21(22)29)14-3-5-25-11-26-14/h3,5,9-11H,2,4,6-8,24H2,1H3,(H,28,31)
• InChIKey: DBUOPTLPFDYTPD-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.90
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

The IUPAC name of 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 24989020) is 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

What is the SMILES notation for 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

The canonical SMILES for 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide is CC1(NC(=O)c2cc(Cl)c(N)c3c2OCCO3)CCCn2c1nc(-c1ccncn1)cc2=O.

What is the InChIKey of 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

The InChIKey is DBUOPTLPFDYTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c1-22(28-20(31)12-9-13(23)17(24)19-18(12)32-7-8-33-19)4-2-6-29-16(30)10-15(27-21(22)29)14-3-5-25-11-26-14/h3,5,9-11H,2,4,6-8,24H2,1H3,(H,28,31).

What are the key properties of 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 468.90 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-chloro-N-(9-methyl-4-oxo-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 24989020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).