6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C27H29BrN4O3 — CID 166816012

IUPAC6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)C(O)c3cccc(Br)c3)CCC4)CC2)c1
InChIInChI=1S/C27H29BrN4O3/c1-16(2)18-11-19(14-29-13-18)27(8-9-27)26-30-22-7-4-10-32(15-21(22)24(34)31-26)25(35)23(33)17-5-3-6-20(28)12-17/h3,5-6,11-14,16,23,33H,4,7-10,15H2,1-2H3,(H,30,31,34)
InChIKeyBQFABUXQZZTDJP-UHFFFAOYSA-N
MW537.46 g/mol
LogP4.14
Rot. Bonds5

About 6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 166816012) has the molecular formula C27H29BrN4O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is 6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID166816012
Molecular FormulaC27H29BrN4O3
Molecular Weight537.46 g/mol
Exact Mass536.14
IUPAC Name6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)C(O)c3cccc(Br)c3)CCC4)CC2)c1
InChIInChI=1S/C27H29BrN4O3/c1-16(2)18-11-19(14-29-13-18)27(8-9-27)26-30-22-7-4-10-32(15-21(22)24(34)31-26)25(35)23(33)17-5-3-6-20(28)12-17/h3,5-6,11-14,16,23,33H,4,7-10,15H2,1-2H3,(H,30,31,34)
InChIKeyBQFABUXQZZTDJP-UHFFFAOYSA-N
XLogP4.14
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The IUPAC name of 6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 166816012) is 6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.
What is the SMILES notation for 6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is CC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)C(O)c3cccc(Br)c3)CCC4)CC2)c1.
What is the InChIKey of 6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is BQFABUXQZZTDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O3/c1-16(2)18-11-19(14-29-13-18)27(8-9-27)26-30-22-7-4-10-32(15-21(22)24(34)31-26)25(35)23(33)17-5-3-6-20(28)12-17/h3,5-6,11-14,16,23,33H,4,7-10,15H2,1-2H3,(H,30,31,34).
What are the key properties of 6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 537.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 166816012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).