2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid

C15H19ClN4O4 — CID 125153278

IUPAC2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(C(=O)c2nc(N3CCCC3)ncc2Cl)CCO1
InChIInChI=1S/C15H19ClN4O4/c16-11-8-17-15(19-3-1-2-4-19)18-13(11)14(23)20-5-6-24-10(9-20)7-12(21)22/h8,10H,1-7,9H2,(H,21,22)/t10-/m0/s1
InChIKeyTVMYNHXFAFPAGM-JTQLQIEISA-N
MW354.79 g/mol
LogP1.05
Rot. Bonds4

About 2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid

2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid (PubChem CID 125153278) has the molecular formula C15H19ClN4O4 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid
PubChem CID125153278
Molecular FormulaC15H19ClN4O4
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC Name2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(C(=O)c2nc(N3CCCC3)ncc2Cl)CCO1
InChIInChI=1S/C15H19ClN4O4/c16-11-8-17-15(19-3-1-2-4-19)18-13(11)14(23)20-5-6-24-10(9-20)7-12(21)22/h8,10H,1-7,9H2,(H,21,22)/t10-/m0/s1
InChIKeyTVMYNHXFAFPAGM-JTQLQIEISA-N
XLogP1.05
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-4-(5-chloropyridine-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515416
2-[4-(6-chloropyridine-3-carbonyl)morpholin-2-yl]acetic acid
CID 66420959
2-[4-(3-hydroxypyridine-2-carbonyl)morpholin-2-yl]acetic acid
CID 66421765
2-[4-(2,5-dimethyl-1,3-thiazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 120527656
2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid
CID 107938149
2-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]morpholin-2-yl]acetic acid
CID 120527535
2-[4-(2-chloro-5-methylsulfanylbenzoyl)morpholin-2-yl]acetic acid
CID 66420368
2-[4-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 119248246
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-methylmorpholin-4-yl)methanone
CID 47459227
2-[4-(5-chloro-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82883345
2-[(2R)-4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 124705038
2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 119248829

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid (CID 125153278) is 2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid is O=C(O)C[C@H]1CN(C(=O)c2nc(N3CCCC3)ncc2Cl)CCO1.
What is the InChIKey of 2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid?
The InChIKey is TVMYNHXFAFPAGM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19ClN4O4/c16-11-8-17-15(19-3-1-2-4-19)18-13(11)14(23)20-5-6-24-10(9-20)7-12(21)22/h8,10H,1-7,9H2,(H,21,22)/t10-/m0/s1.
What are the key properties of 2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid?
2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid has a molecular weight of 354.79 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 125153278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).