2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine

C14H18ClN5O — CID 95764342

IUPAC2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine
SMILESCOc1ccnc(N2CCC[C@H]2c2c(C)nn(C)c2Cl)n1
InChIInChI=1S/C14H18ClN5O/c1-9-12(13(15)19(2)18-9)10-5-4-8-20(10)14-16-7-6-11(17-14)21-3/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyIUNAHGALDBXCKM-JTQLQIEISA-N
MW307.79 g/mol
LogP2.52
Rot. Bonds3

About 2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine

2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine (PubChem CID 95764342) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine.

Molecular Properties

Compound Name2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine
PubChem CID95764342
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine
SMILESCOc1ccnc(N2CCC[C@H]2c2c(C)nn(C)c2Cl)n1
InChIInChI=1S/C14H18ClN5O/c1-9-12(13(15)19(2)18-9)10-5-4-8-20(10)14-16-7-6-11(17-14)21-3/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyIUNAHGALDBXCKM-JTQLQIEISA-N
XLogP2.52
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine?
The IUPAC name of 2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine (CID 95764342) is 2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine.
What is the SMILES notation for 2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine?
The canonical SMILES for 2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine is COc1ccnc(N2CCC[C@H]2c2c(C)nn(C)c2Cl)n1.
What is the InChIKey of 2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine?
The InChIKey is IUNAHGALDBXCKM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-9-12(13(15)19(2)18-9)10-5-4-8-20(10)14-16-7-6-11(17-14)21-3/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine?
2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine has a molecular weight of 307.79 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-methoxypyrimidine is sourced from PubChem (CID 95764342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).