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

C24H23BrN4O4 — CID 71024524

IUPACN-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(Br)c1
InChIInChI=1S/C24H23BrN4O4/c1-15(30)17-4-7-21(20(25)10-17)33-19-5-2-16(3-6-19)11-28-23(32)24(8-9-24)29-22(31)18-12-26-14-27-13-18/h2-7,10,12-15,30H,8-9,11H2,1H3,(H,28,32)(H,29,31)
InChIKeyQGMNERDCHPFKPI-UHFFFAOYSA-N
MW511.38 g/mol
LogP3.66
Rot. Bonds8

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

N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 71024524) has the molecular formula C24H23BrN4O4 and a molecular weight of 511.38 g/mol. Its IUPAC name is N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID71024524
Molecular FormulaC24H23BrN4O4
Molecular Weight511.38 g/mol
Exact Mass510.09
IUPAC NameN-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(Br)c1
InChIInChI=1S/C24H23BrN4O4/c1-15(30)17-4-7-21(20(25)10-17)33-19-5-2-16(3-6-19)11-28-23(32)24(8-9-24)29-22(31)18-12-26-14-27-13-18/h2-7,10,12-15,30H,8-9,11H2,1H3,(H,28,32)(H,29,31)
InChIKeyQGMNERDCHPFKPI-UHFFFAOYSA-N
XLogP3.66
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
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N-[1-[[4-(4-carbamoylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232411
N-[1-[[4-phenoxy-3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232589
N-[1-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]-1-methylimidazole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 71024524) is N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is CC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(Br)c1.
What is the InChIKey of N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is QGMNERDCHPFKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O4/c1-15(30)17-4-7-21(20(25)10-17)33-19-5-2-16(3-6-19)11-28-23(32)24(8-9-24)29-22(31)18-12-26-14-27-13-18/h2-7,10,12-15,30H,8-9,11H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 511.38 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 71024524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).