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

C22H31N5O — CID 146102386

IUPAC4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
SMILESCc1ccc(CN[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)cc1C
InChIInChI=1S/C22H31N5O/c1-14-7-8-18(11-15(14)2)12-23-19-9-10-27(13-19)21-16(3)17(4)24-20(25-21)22(28)26(5)6/h7-8,11,19,23H,9-10,12-13H2,1-6H3/t19-/m1/s1
InChIKeyBNEZEDBNACWDEB-LJQANCHMSA-N
MW381.52 g/mol
LogP2.78
Rot. Bonds5

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

4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide (PubChem CID 146102386) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
PubChem CID146102386
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
SMILESCc1ccc(CN[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)cc1C
InChIInChI=1S/C22H31N5O/c1-14-7-8-18(11-15(14)2)12-23-19-9-10-27(13-19)21-16(3)17(4)24-20(25-21)22(28)26(5)6/h7-8,11,19,23H,9-10,12-13H2,1-6H3/t19-/m1/s1
InChIKeyBNEZEDBNACWDEB-LJQANCHMSA-N
XLogP2.78
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146111892
4-[(3R)-3-[(2-ethylpyrimidin-5-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146150361
N,N,4,5-tetramethyl-6-[(3R)-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]pyrrolidin-1-yl]pyrimidine-2-carboxamide
CID 146111887
4-[(3R)-3-[(1,4-dimethylpyrazol-3-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146111990
N,N,4,5-tetramethyl-6-[(3R)-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]pyrrolidin-1-yl]pyrimidine-2-carboxamide
CID 146112026
4-[(3R)-3-[(5-fluoro-2-pyridinyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146111977
4-[(3R)-3-[(1-cyclopropylimidazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146111984
4-[(3R)-3-[(1,5-dimethyltriazol-4-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146112483
4-[(3R)-3-[(1-cyclopropylimidazol-2-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146102403
4-[(3R)-3-[1-(4-ethylphenyl)ethylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146112295
4-[(3R)-3-[(6-cyano-3-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146112150
4-[(3R)-3-[(6-cyano-5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146112144

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide (CID 146102386) is 4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide is Cc1ccc(CN[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)cc1C.
What is the InChIKey of 4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The InChIKey is BNEZEDBNACWDEB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N5O/c1-14-7-8-18(11-15(14)2)12-23-19-9-10-27(13-19)21-16(3)17(4)24-20(25-21)22(28)26(5)6/h7-8,11,19,23H,9-10,12-13H2,1-6H3/t19-/m1/s1.
What are the key properties of 4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide is sourced from PubChem (CID 146102386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).