N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide

C13H21N5O3S — CID 91923213

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1ncccn1
InChIInChI=1S/C13H21N5O3S/c1-17(2)7-10-8-18(22(3,20)21)9-11(10)16-13(19)12-14-5-4-6-15-12/h4-6,10-11H,7-9H2,1-3H3,(H,16,19)/t10-,11-/m1/s1
InChIKeyYKUXPFJAVDTWOZ-GHMZBOCLSA-N
MW327.41 g/mol
LogP-0.97
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide (PubChem CID 91923213) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide
PubChem CID91923213
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1ncccn1
InChIInChI=1S/C13H21N5O3S/c1-17(2)7-10-8-18(22(3,20)21)9-11(10)16-13(19)12-14-5-4-6-15-12/h4-6,10-11H,7-9H2,1-3H3,(H,16,19)/t10-,11-/m1/s1
InChIKeyYKUXPFJAVDTWOZ-GHMZBOCLSA-N
XLogP-0.97
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methylsulfonyl-N-[2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 45815698
N~1~-[(3R*,4S*)-4-cyclopropyl-1-(2-methyl-4-pyrimidinyl)-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide
CID 72846165
N-[[(3aS,6aR)-5-(pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 97420589
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyrimidinyl)tetrahydro-1H-pyrrol-3-yl]-1-propanesulfonamide
CID 91923150
N~1~-[(3S,4R)-4-[(Dimethylamino)methyl]-1-(2-pyrimidinyl)tetrahydro-1H-pyrrol-3-YL]-1-butanesulfonamide
CID 91923153
N-((4-(dimethylamino)pyrimidin-2-yl)methyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 73168018
N-[rel-(3R,4S)-1-(4-amino-2-pyrimidinyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide hydrochloride
CID 72885861
N-[rel-(3R,4S)-1-(4-amino-2-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide hydrochloride
CID 72909409
N-propyl-2-[(3S)-3-pyrimidin-2-ylpyrrolidin-1-yl]acetamide
CID 164642127
N-(1-(1-(L-alanyl)piperidin-4-yl)ethyl)pyrimidine-2-carboxamide
CID 132227988
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-ethylsulfonylacetamide
CID 128993849
N-cyclopropyl-2-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]acetamide
CID 129007886

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide (CID 91923213) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1ncccn1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide?
The InChIKey is YKUXPFJAVDTWOZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-17(2)7-10-8-18(22(3,20)21)9-11(10)16-13(19)12-14-5-4-6-15-12/h4-6,10-11H,7-9H2,1-3H3,(H,16,19)/t10-,11-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide has a molecular weight of 327.41 g/mol, XLogP of -0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 91923213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).