(3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide

C15H22ClN5O2 — CID 94657893

IUPAC(3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
SMILESCCCCN(C)c1ncc(Cl)c(C(=O)N2CC[C@H](C(N)=O)C2)n1
InChIInChI=1S/C15H22ClN5O2/c1-3-4-6-20(2)15-18-8-11(16)12(19-15)14(23)21-7-5-10(9-21)13(17)22/h8,10H,3-7,9H2,1-2H3,(H2,17,22)/t10-/m0/s1
InChIKeyLDOWYKZEVDSFRG-JTQLQIEISA-N
MW339.83 g/mol
LogP1.31
Rot. Bonds6

About (3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide

(3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 94657893) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is (3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
PubChem CID94657893
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC Name(3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
SMILESCCCCN(C)c1ncc(Cl)c(C(=O)N2CC[C@H](C(N)=O)C2)n1
InChIInChI=1S/C15H22ClN5O2/c1-3-4-6-20(2)15-18-8-11(16)12(19-15)14(23)21-7-5-10(9-21)13(17)22/h8,10H,3-7,9H2,1-2H3,(H2,17,22)/t10-/m0/s1
InChIKeyLDOWYKZEVDSFRG-JTQLQIEISA-N
XLogP1.31
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide (CID 94657893) is (3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide is CCCCN(C)c1ncc(Cl)c(C(=O)N2CC[C@H](C(N)=O)C2)n1.
What is the InChIKey of (3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is LDOWYKZEVDSFRG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22ClN5O2/c1-3-4-6-20(2)15-18-8-11(16)12(19-15)14(23)21-7-5-10(9-21)13(17)22/h8,10H,3-7,9H2,1-2H3,(H2,17,22)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide?
(3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 339.83 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[butyl(methyl)amino]-5-chloropyrimidine-4-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 94657893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).