5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C17H21ClN6O — CID 47083749

IUPAC5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCc1cc(NC(=O)c2nc(N3CCCC3)ncc2Cl)nc(C(C)C)n1
InChIInChI=1S/C17H21ClN6O/c1-10(2)15-20-11(3)8-13(21-15)22-16(25)14-12(18)9-19-17(23-14)24-6-4-5-7-24/h8-10H,4-7H2,1-3H3,(H,20,21,22,25)
InChIKeyFLIKEDSXNXWVJN-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.20
Rot. Bonds4

About 5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 47083749) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID47083749
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCc1cc(NC(=O)c2nc(N3CCCC3)ncc2Cl)nc(C(C)C)n1
InChIInChI=1S/C17H21ClN6O/c1-10(2)15-20-11(3)8-13(21-15)22-16(25)14-12(18)9-19-17(23-14)24-6-4-5-7-24/h8-10H,4-7H2,1-3H3,(H,20,21,22,25)
InChIKeyFLIKEDSXNXWVJN-UHFFFAOYSA-N
XLogP3.20
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 47083749) is 5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is Cc1cc(NC(=O)c2nc(N3CCCC3)ncc2Cl)nc(C(C)C)n1.
What is the InChIKey of 5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is FLIKEDSXNXWVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O/c1-10(2)15-20-11(3)8-13(21-15)22-16(25)14-12(18)9-19-17(23-14)24-6-4-5-7-24/h8-10H,4-7H2,1-3H3,(H,20,21,22,25).
What are the key properties of 5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 360.85 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 47083749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).