4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine

C16H22ClN5 — CID 133341990

IUPAC4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
SMILESCCc1c(Cl)nc(C)nc1N1CCC(Cc2cnn(C)c2)C1
InChIInChI=1S/C16H22ClN5/c1-4-14-15(17)19-11(2)20-16(14)22-6-5-12(10-22)7-13-8-18-21(3)9-13/h8-9,12H,4-7,10H2,1-3H3
InChIKeyXVRSGJMWGDHXIS-UHFFFAOYSA-N
MW319.84 g/mol
LogP2.80
Rot. Bonds4

About 4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine

4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine (PubChem CID 133341990) has the molecular formula C16H22ClN5 and a molecular weight of 319.84 g/mol. Its IUPAC name is 4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
PubChem CID133341990
Molecular FormulaC16H22ClN5
Molecular Weight319.84 g/mol
Exact Mass319.16
IUPAC Name4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
SMILESCCc1c(Cl)nc(C)nc1N1CCC(Cc2cnn(C)c2)C1
InChIInChI=1S/C16H22ClN5/c1-4-14-15(17)19-11(2)20-16(14)22-6-5-12(10-22)7-13-8-18-21(3)9-13/h8-9,12H,4-7,10H2,1-3H3
InChIKeyXVRSGJMWGDHXIS-UHFFFAOYSA-N
XLogP2.80
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine (CID 133341990) is 4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine is CCc1c(Cl)nc(C)nc1N1CCC(Cc2cnn(C)c2)C1.
What is the InChIKey of 4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine?
The InChIKey is XVRSGJMWGDHXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5/c1-4-14-15(17)19-11(2)20-16(14)22-6-5-12(10-22)7-13-8-18-21(3)9-13/h8-9,12H,4-7,10H2,1-3H3.
What are the key properties of 4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine?
4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine has a molecular weight of 319.84 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethyl-2-methyl-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 133341990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).