(4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid

C18H17BrN4O2 — CID 174224929

IUPAC(4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid
SMILESN#Cc1nccc(C2(N(Cc3ccc(Br)cc3)C(=O)O)CCCC2)n1
InChIInChI=1S/C18H17BrN4O2/c19-14-5-3-13(4-6-14)12-23(17(24)25)18(8-1-2-9-18)15-7-10-21-16(11-20)22-15/h3-7,10H,1-2,8-9,12H2,(H,24,25)
InChIKeyVYOMCQDGRSIYSR-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.06
Rot. Bonds4

About (4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid

(4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid (PubChem CID 174224929) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is (4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid.

Molecular Properties

Compound Name(4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid
PubChem CID174224929
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name(4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid
SMILESN#Cc1nccc(C2(N(Cc3ccc(Br)cc3)C(=O)O)CCCC2)n1
InChIInChI=1S/C18H17BrN4O2/c19-14-5-3-13(4-6-14)12-23(17(24)25)18(8-1-2-9-18)15-7-10-21-16(11-20)22-15/h3-7,10H,1-2,8-9,12H2,(H,24,25)
InChIKeyVYOMCQDGRSIYSR-UHFFFAOYSA-N
XLogP4.06
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid?
The IUPAC name of (4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid (CID 174224929) is (4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid.
What is the SMILES notation for (4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid?
The canonical SMILES for (4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid is N#Cc1nccc(C2(N(Cc3ccc(Br)cc3)C(=O)O)CCCC2)n1.
What is the InChIKey of (4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid?
The InChIKey is VYOMCQDGRSIYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c19-14-5-3-13(4-6-14)12-23(17(24)25)18(8-1-2-9-18)15-7-10-21-16(11-20)22-15/h3-7,10H,1-2,8-9,12H2,(H,24,25).
What are the key properties of (4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid?
(4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid has a molecular weight of 401.26 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamic acid is sourced from PubChem (CID 174224929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).