5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C16H23ClN4O — CID 51116278

IUPAC5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C16H23ClN4O/c17-13-11-18-16(21-9-5-6-10-21)20-14(13)15(22)19-12-7-3-1-2-4-8-12/h11-12H,1-10H2,(H,19,22)
InChIKeyQCMOTAWRCVDJLC-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.18
Rot. Bonds3

About 5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 51116278) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is 5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID51116278
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC Name5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C16H23ClN4O/c17-13-11-18-16(21-9-5-6-10-21)20-14(13)15(22)19-12-7-3-1-2-4-8-12/h11-12H,1-10H2,(H,19,22)
InChIKeyQCMOTAWRCVDJLC-UHFFFAOYSA-N
XLogP3.18
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 51116278) is 5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is O=C(NC1CCCCCC1)c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of 5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is QCMOTAWRCVDJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O/c17-13-11-18-16(21-9-5-6-10-21)20-14(13)15(22)19-12-7-3-1-2-4-8-12/h11-12H,1-10H2,(H,19,22).
What are the key properties of 5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 322.84 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 51116278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).