[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone

C15H21N7O — CID 154762028

IUPAC[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncncc1C(=O)N1C[C@@H](N(C)C)[C@@H](n2ccnn2)C1
InChIInChI=1S/C15H21N7O/c1-4-12-11(7-16-10-17-12)15(23)21-8-13(20(2)3)14(9-21)22-6-5-18-19-22/h5-7,10,13-14H,4,8-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyYDPVOHPZIKCUFA-KGLIPLIRSA-N
MW315.38 g/mol
LogP0.26
Rot. Bonds4

About [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone

[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone (PubChem CID 154762028) has the molecular formula C15H21N7O and a molecular weight of 315.38 g/mol. Its IUPAC name is [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone
PubChem CID154762028
Molecular FormulaC15H21N7O
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC Name[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncncc1C(=O)N1C[C@@H](N(C)C)[C@@H](n2ccnn2)C1
InChIInChI=1S/C15H21N7O/c1-4-12-11(7-16-10-17-12)15(23)21-8-13(20(2)3)14(9-21)22-6-5-18-19-22/h5-7,10,13-14H,4,8-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyYDPVOHPZIKCUFA-KGLIPLIRSA-N
XLogP0.26
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone
CID 167758506
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 154793793
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-4-pyridinyl)methanone
CID 167753963
aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone
CID 131154697
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(3-methylimidazo[1,2-a]pyridin-7-yl)methanone
CID 167789108
5-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-2-carbonitrile
CID 167876894
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(5-methylfuro[3,2-b]pyridin-2-yl)methanone
CID 154762023
3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 154783959
1-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanone
CID 167818335
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(1-morpholin-4-ylcyclobutyl)methanone
CID 167832175
acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone
CID 154907027
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 91793013

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone?
The IUPAC name of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone (CID 154762028) is [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone is CCc1ncncc1C(=O)N1C[C@@H](N(C)C)[C@@H](n2ccnn2)C1.
What is the InChIKey of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone?
The InChIKey is YDPVOHPZIKCUFA-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21N7O/c1-4-12-11(7-16-10-17-12)15(23)21-8-13(20(2)3)14(9-21)22-6-5-18-19-22/h5-7,10,13-14H,4,8-9H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone?
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone has a molecular weight of 315.38 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 154762028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).