N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide

C20H21ClN4O4 — CID 168937870

IUPACN-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide
SMILESCOC12CC(C1)C(C(=O)NC(=O)Nc1ccc(Oc3ncc(Cl)cn3)c(C)c1)C2
InChIInChI=1S/C20H21ClN4O4/c1-11-5-14(3-4-16(11)29-19-22-9-13(21)10-23-19)24-18(27)25-17(26)15-8-20(28-2)6-12(15)7-20/h3-5,9-10,12,15H,6-8H2,1-2H3,(H2,24,25,26,27)
InChIKeyIKLZCSVUGCMWHR-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.69
Rot. Bonds5

About N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide

N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide (PubChem CID 168937870) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide
PubChem CID168937870
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC NameN-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide
SMILESCOC12CC(C1)C(C(=O)NC(=O)Nc1ccc(Oc3ncc(Cl)cn3)c(C)c1)C2
InChIInChI=1S/C20H21ClN4O4/c1-11-5-14(3-4-16(11)29-19-22-9-13(21)10-23-19)24-18(27)25-17(26)15-8-20(28-2)6-12(15)7-20/h3-5,9-10,12,15H,6-8H2,1-2H3,(H2,24,25,26,27)
InChIKeyIKLZCSVUGCMWHR-UHFFFAOYSA-N
XLogP3.69
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]butanamide
CID 11722658
2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
CID 21141267
N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-2-(diethylamino)benzamide
CID 19900376
N-[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]heptanamide
CID 10043319
2-chloro-N-[[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]-3-methylphenyl]carbamoyl]benzamide
CID 19072978
1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea
CID 129194170
[3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate
CID 88513092
2-chloro-N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 70629375
1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide
CID 175908481
1-cyclobutyl-3-(4-methoxy-3-methylphenyl)urea
CID 115617939
N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide
CID 10322174
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide
CID 15721590

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide?
The IUPAC name of N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide (CID 168937870) is N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide.
What is the SMILES notation for N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide?
The canonical SMILES for N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide is COC12CC(C1)C(C(=O)NC(=O)Nc1ccc(Oc3ncc(Cl)cn3)c(C)c1)C2.
What is the InChIKey of N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide?
The InChIKey is IKLZCSVUGCMWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-11-5-14(3-4-16(11)29-19-22-9-13(21)10-23-19)24-18(27)25-17(26)15-8-20(28-2)6-12(15)7-20/h3-5,9-10,12,15H,6-8H2,1-2H3,(H2,24,25,26,27).
What are the key properties of N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide?
N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide is sourced from PubChem (CID 168937870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).