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4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide

C18H28N8O — CID 146112483

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(C)C)nc(N2CC[C@@H](NCc3nnn(C)c3C)C2)c1C
InChIInChI=1S/C18H28N8O/c1-11-12(2)20-16(18(27)24(4)5)21-17(11)26-8-7-14(10-26)19-9-15-13(3)25(6)23-22-15/h14,19H,7-10H2,1-6H3/t14-/m1/s1
InChIKeyZNIKFNREUCECEQ-CQSZACIVSA-N
MW372.48 g/mol
LogP0.60
Rot. Bonds5

About 4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide

4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide (PubChem CID 146112483) has the molecular formula C18H28N8O and a molecular weight of 372.48 g/mol. Its IUPAC name is 4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
PubChem CID146112483
Molecular FormulaC18H28N8O
Molecular Weight372.48 g/mol
Exact Mass372.24
IUPAC Name4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(C)C)nc(N2CC[C@@H](NCc3nnn(C)c3C)C2)c1C
InChIInChI=1S/C18H28N8O/c1-11-12(2)20-16(18(27)24(4)5)21-17(11)26-8-7-14(10-26)19-9-15-13(3)25(6)23-22-15/h14,19H,7-10H2,1-6H3/t14-/m1/s1
InChIKeyZNIKFNREUCECEQ-CQSZACIVSA-N
XLogP0.60
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide (CID 146112483) is 4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide is Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](NCc3nnn(C)c3C)C2)c1C.
What is the InChIKey of 4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The InChIKey is ZNIKFNREUCECEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N8O/c1-11-12(2)20-16(18(27)24(4)5)21-17(11)26-8-7-14(10-26)19-9-15-13(3)25(6)23-22-15/h14,19H,7-10H2,1-6H3/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide has a molecular weight of 372.48 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide is sourced from PubChem (CID 146112483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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