N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide

C16H23N7O3 — CID 110134605

IUPACN-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)C[C@H]1CC[C@@H](CNC(=O)c2cnc3[nH]ncn3c2=O)N1C
InChIInChI=1S/C16H23N7O3/c1-21(2)13(24)6-10-4-5-11(22(10)3)7-17-14(25)12-8-18-16-20-19-9-23(16)15(12)26/h8-11H,4-7H2,1-3H3,(H,17,25)(H,18,20)/t10-,11+/m1/s1
InChIKeyXFXCUURZSFLMOM-MNOVXSKESA-N
MW361.41 g/mol
LogP-0.91
Rot. Bonds5

About N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide

N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide (PubChem CID 110134605) has the molecular formula C16H23N7O3 and a molecular weight of 361.41 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide
PubChem CID110134605
Molecular FormulaC16H23N7O3
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC NameN-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)C[C@H]1CC[C@@H](CNC(=O)c2cnc3[nH]ncn3c2=O)N1C
InChIInChI=1S/C16H23N7O3/c1-21(2)13(24)6-10-4-5-11(22(10)3)7-17-14(25)12-8-18-16-20-19-9-23(16)15(12)26/h8-11H,4-7H2,1-3H3,(H,17,25)(H,18,20)/t10-,11+/m1/s1
InChIKeyXFXCUURZSFLMOM-MNOVXSKESA-N
XLogP-0.91
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide (CID 110134605) is N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide is CN(C)C(=O)C[C@H]1CC[C@@H](CNC(=O)c2cnc3[nH]ncn3c2=O)N1C.
What is the InChIKey of N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide?
The InChIKey is XFXCUURZSFLMOM-MNOVXSKESA-N. The full InChI is InChI=1S/C16H23N7O3/c1-21(2)13(24)6-10-4-5-11(22(10)3)7-17-14(25)12-8-18-16-20-19-9-23(16)15(12)26/h8-11H,4-7H2,1-3H3,(H,17,25)(H,18,20)/t10-,11+/m1/s1.
What are the key properties of N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide?
N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide has a molecular weight of 361.41 g/mol, XLogP of -0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 110134605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).