4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid

C16H16ClN3O4 — CID 75538620

IUPAC4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCOCC2)nc1COc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O4/c17-11-2-1-3-12(8-11)24-10-14-13(15(21)22)9-18-16(19-14)20-4-6-23-7-5-20/h1-3,8-9H,4-7,10H2,(H,21,22)
InChIKeyVQRSIMJTFXAJPS-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.24
Rot. Bonds5

About 4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid

4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid (PubChem CID 75538620) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid
PubChem CID75538620
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCOCC2)nc1COc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O4/c17-11-2-1-3-12(8-11)24-10-14-13(15(21)22)9-18-16(19-14)20-4-6-23-7-5-20/h1-3,8-9H,4-7,10H2,(H,21,22)
InChIKeyVQRSIMJTFXAJPS-UHFFFAOYSA-N
XLogP2.24
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165828
2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid
CID 175659320
4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid
CID 117216468
4-(3-chlorophenoxy)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80865052
3-[(3-chlorophenoxy)methyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 117256903
(E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid
CID 141128501
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 110165893
N-(4-fluorophenyl)-4-(methoxymethyl)-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 75538788
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(methoxymethyl)-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 75538628
3-chloro-N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]benzamide
CID 91969413
4-methyl-2-morpholin-4-yl-N-(4-phenoxyphenyl)pyrimidine-5-carboxamide
CID 66504043
methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 11546205

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid (CID 75538620) is 4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCOCC2)nc1COc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
The InChIKey is VQRSIMJTFXAJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c17-11-2-1-3-12(8-11)24-10-14-13(15(21)22)9-18-16(19-14)20-4-6-23-7-5-20/h1-3,8-9H,4-7,10H2,(H,21,22).
What are the key properties of 4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid has a molecular weight of 349.77 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 75538620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).