5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C17H18Cl2N4O2 — CID 97011888

IUPAC5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NC[C@@H](O)c1ccc(Cl)cc1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C17H18Cl2N4O2/c18-12-5-3-11(4-6-12)14(24)10-20-16(25)15-13(19)9-21-17(22-15)23-7-1-2-8-23/h3-6,9,14,24H,1-2,7-8,10H2,(H,20,25)/t14-/m1/s1
InChIKeyMLWBKQIEDJNPPO-CQSZACIVSA-N
MW381.26 g/mol
LogP2.85
Rot. Bonds5

About 5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 97011888) has the molecular formula C17H18Cl2N4O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID97011888
Molecular FormulaC17H18Cl2N4O2
Molecular Weight381.26 g/mol
Exact Mass380.08
IUPAC Name5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NC[C@@H](O)c1ccc(Cl)cc1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C17H18Cl2N4O2/c18-12-5-3-11(4-6-12)14(24)10-20-16(25)15-13(19)9-21-17(22-15)23-7-1-2-8-23/h3-6,9,14,24H,1-2,7-8,10H2,(H,20,25)/t14-/m1/s1
InChIKeyMLWBKQIEDJNPPO-CQSZACIVSA-N
XLogP2.85
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 97011888) is 5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of 5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is MLWBKQIEDJNPPO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2/c18-12-5-3-11(4-6-12)14(24)10-20-16(25)15-13(19)9-21-17(22-15)23-7-1-2-8-23/h3-6,9,14,24H,1-2,7-8,10H2,(H,20,25)/t14-/m1/s1.
What are the key properties of 5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 381.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 97011888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).