5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C22H21ClN6O4 — CID 24991244

IUPAC5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESNc1c(Cl)cc(C(=O)NC2CCCCn3c2nc(-c2ccncn2)cc3=O)c2c1OCCO2
InChIInChI=1S/C22H21ClN6O4/c23-13-9-12(19-20(18(13)24)33-8-7-32-19)22(31)28-15-3-1-2-6-29-17(30)10-16(27-21(15)29)14-4-5-25-11-26-14/h4-5,9-11,15H,1-3,6-8,24H2,(H,28,31)
InChIKeyPUVJHEDTFRHOJB-UHFFFAOYSA-N
MW468.90 g/mol
LogP2.36
Rot. Bonds3

About 5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide

5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 24991244) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is 5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound Name5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID24991244
Molecular FormulaC22H21ClN6O4
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Name5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESNc1c(Cl)cc(C(=O)NC2CCCCn3c2nc(-c2ccncn2)cc3=O)c2c1OCCO2
InChIInChI=1S/C22H21ClN6O4/c23-13-9-12(19-20(18(13)24)33-8-7-32-19)22(31)28-15-3-1-2-6-29-17(30)10-16(27-21(15)29)14-4-5-25-11-26-14/h4-5,9-11,15H,1-3,6-8,24H2,(H,28,31)
InChIKeyPUVJHEDTFRHOJB-UHFFFAOYSA-N
XLogP2.36
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide with MolForge

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Related Compounds

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
2-fluoro-N-(4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)pyridine-3-carboxamide
CID 69022598
4-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyridine-2-carboxamide
CID 91216129
5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide
CID 91177490
10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 44600833
4-amino-5-chloro-2-methoxy-N-(4-oxo-2-pyridin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)benzamide
CID 16730391
N-(4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)-6-thiophen-2-ylpyridine-3-carboxamide
CID 24987178
tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 91606260
3-chloro-N-(4-oxo-2-pyridin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)benzamide
CID 67266038
5-bromo-2-methoxy-N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)benzamide
CID 16730171
4-fluoro-2-methoxy-N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)benzamide
CID 16730172
N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-6-thiophen-2-ylpyridine-3-carboxamide
CID 24989770

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of 5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 24991244) is 5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for 5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for 5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide is Nc1c(Cl)cc(C(=O)NC2CCCCn3c2nc(-c2ccncn2)cc3=O)c2c1OCCO2.
What is the InChIKey of 5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is PUVJHEDTFRHOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c23-13-9-12(19-20(18(13)24)33-8-7-32-19)22(31)28-15-3-1-2-6-29-17(30)10-16(27-21(15)29)14-4-5-25-11-26-14/h4-5,9-11,15H,1-3,6-8,24H2,(H,28,31).
What are the key properties of 5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 468.90 g/mol, XLogP of 2.36, 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-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 24991244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).