N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide

C24H22ClN3O4 — CID 58487799

IUPACN-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
SMILESCOc1cccc(Oc2ccc(CNC(=O)C3(CC(=O)c4cncnc4)CC3)cc2)c1Cl
InChIInChI=1S/C24H22ClN3O4/c1-31-20-3-2-4-21(22(20)25)32-18-7-5-16(6-8-18)12-28-23(30)24(9-10-24)11-19(29)17-13-26-15-27-14-17/h2-8,13-15H,9-12H2,1H3,(H,28,30)
InChIKeyWHDCTQFPFWDAIK-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.60
Rot. Bonds9

About N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide

N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide (PubChem CID 58487799) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
PubChem CID58487799
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC NameN-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
SMILESCOc1cccc(Oc2ccc(CNC(=O)C3(CC(=O)c4cncnc4)CC3)cc2)c1Cl
InChIInChI=1S/C24H22ClN3O4/c1-31-20-3-2-4-21(22(20)25)32-18-7-5-16(6-8-18)12-28-23(30)24(9-10-24)11-19(29)17-13-26-15-27-14-17/h2-8,13-15H,9-12H2,1H3,(H,28,30)
InChIKeyWHDCTQFPFWDAIK-UHFFFAOYSA-N
XLogP4.60
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 158746180
1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 58487769
N-[1-[[4-(2,4-dichlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25233474
N-[1-[[4-[4-(1-hydroxyethyl)-3-methoxyphenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792559
N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 58487821
N-[2-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-oxoethyl]pyrimidine-5-carboxamide
CID 90759410
N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 149128315
N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792381
1-(aminomethyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 80588402
N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 89198786
N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 58487837
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
CID 70846528

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide (CID 58487799) is N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide is COc1cccc(Oc2ccc(CNC(=O)C3(CC(=O)c4cncnc4)CC3)cc2)c1Cl.
What is the InChIKey of N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The InChIKey is WHDCTQFPFWDAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-31-20-3-2-4-21(22(20)25)32-18-7-5-16(6-8-18)12-28-23(30)24(9-10-24)11-19(29)17-13-26-15-27-14-17/h2-8,13-15H,9-12H2,1H3,(H,28,30).
What are the key properties of N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 58487799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).