(1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate

C24H24BrN5O5 — CID 91523562

IUPAC(1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCC1(OC(=O)c2cc(Br)cc3c2OCC3)CCCCN2C(=O)C=C(c3ccncn3)N(C(N)=O)C21
InChIInChI=1S/C24H24BrN5O5/c1-24(35-21(32)16-11-15(25)10-14-5-9-34-20(14)16)6-2-3-8-29-19(31)12-18(17-4-7-27-13-28-17)30(22(24)29)23(26)33/h4,7,10-13,22H,2-3,5-6,8-9H2,1H3,(H2,26,33)
InChIKeyOKXQFYGZUAXSIE-UHFFFAOYSA-N
MW542.39 g/mol
LogP2.86
Rot. Bonds3

About (1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate

(1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate (PubChem CID 91523562) has the molecular formula C24H24BrN5O5 and a molecular weight of 542.39 g/mol. Its IUPAC name is (1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Name(1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate
PubChem CID91523562
Molecular FormulaC24H24BrN5O5
Molecular Weight542.39 g/mol
Exact Mass541.10
IUPAC Name(1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCC1(OC(=O)c2cc(Br)cc3c2OCC3)CCCCN2C(=O)C=C(c3ccncn3)N(C(N)=O)C21
InChIInChI=1S/C24H24BrN5O5/c1-24(35-21(32)16-11-15(25)10-14-5-9-34-20(14)16)6-2-3-8-29-19(31)12-18(17-4-7-27-13-28-17)30(22(24)29)23(26)33/h4,7,10-13,22H,2-3,5-6,8-9H2,1H3,(H2,26,33)
InChIKeyOKXQFYGZUAXSIE-UHFFFAOYSA-N
XLogP2.86
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate?
The IUPAC name of (1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate (CID 91523562) is (1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for (1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate?
The canonical SMILES for (1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate is CC1(OC(=O)c2cc(Br)cc3c2OCC3)CCCCN2C(=O)C=C(c3ccncn3)N(C(N)=O)C21.
What is the InChIKey of (1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate?
The InChIKey is OKXQFYGZUAXSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O5/c1-24(35-21(32)16-11-15(25)10-14-5-9-34-20(14)16)6-2-3-8-29-19(31)12-18(17-4-7-27-13-28-17)30(22(24)29)23(26)33/h4,7,10-13,22H,2-3,5-6,8-9H2,1H3,(H2,26,33).
What are the key properties of (1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate?
(1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate has a molecular weight of 542.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoyl-10-methyl-4-oxo-2-pyrimidin-4-yl-7,8,9,10a-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl) 5-bromo-2,3-dihydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 91523562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).