N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C22H18BrClN4O3 — CID 58487821

IUPACN-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Oc3ccc(Br)cc3Cl)cc2)CC1)c1cncnc1
InChIInChI=1S/C22H18BrClN4O3/c23-16-3-6-19(18(24)9-16)31-17-4-1-14(2-5-17)10-27-21(30)22(7-8-22)28-20(29)15-11-25-13-26-12-15/h1-6,9,11-13H,7-8,10H2,(H,27,30)(H,28,29)
InChIKeyXREVWARZYOEDAU-UHFFFAOYSA-N
MW501.77 g/mol
LogP4.26
Rot. Bonds7

About N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 58487821) has the molecular formula C22H18BrClN4O3 and a molecular weight of 501.77 g/mol. Its IUPAC name is N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID58487821
Molecular FormulaC22H18BrClN4O3
Molecular Weight501.77 g/mol
Exact Mass500.03
IUPAC NameN-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Oc3ccc(Br)cc3Cl)cc2)CC1)c1cncnc1
InChIInChI=1S/C22H18BrClN4O3/c23-16-3-6-19(18(24)9-16)31-17-4-1-14(2-5-17)10-27-21(30)22(7-8-22)28-20(29)15-11-25-13-26-12-15/h1-6,9,11-13H,7-8,10H2,(H,27,30)(H,28,29)
InChIKeyXREVWARZYOEDAU-UHFFFAOYSA-N
XLogP4.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.77
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[4-(2,4-dichlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25233474
N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792381
N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 71024524
N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 89198786
N-[1-[[4-(4-carbamoylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232411
methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
CID 66792184
CID 87152874
CID 87152874
N-[1-[[4-phenoxy-3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232589
N-[1-[(4-bromo-2-fluorophenyl)methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 69268257
N-[1-[[4-[4-(1-hydroxyethyl)-3-methoxyphenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792559
N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232414
N-[2-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-oxoethyl]pyrimidine-5-carboxamide
CID 90759410

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 58487821) is N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is O=C(NC1(C(=O)NCc2ccc(Oc3ccc(Br)cc3Cl)cc2)CC1)c1cncnc1.
What is the InChIKey of N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is XREVWARZYOEDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN4O3/c23-16-3-6-19(18(24)9-16)31-17-4-1-14(2-5-17)10-27-21(30)22(7-8-22)28-20(29)15-11-25-13-26-12-15/h1-6,9,11-13H,7-8,10H2,(H,27,30)(H,28,29).
What are the key properties of N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 501.77 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 58487821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).