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

C22H31N5O2 — CID 146111892

IUPAC4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
SMILESCOCc1cccc(CN[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)c1
InChIInChI=1S/C22H31N5O2/c1-15-16(2)24-20(22(28)26(3)4)25-21(15)27-10-9-19(13-27)23-12-17-7-6-8-18(11-17)14-29-5/h6-8,11,19,23H,9-10,12-14H2,1-5H3/t19-/m1/s1
InChIKeyTVJNHEBNCCTASQ-LJQANCHMSA-N
MW397.52 g/mol
LogP2.31
Rot. Bonds7

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

4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide (PubChem CID 146111892) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
PubChem CID146111892
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
SMILESCOCc1cccc(CN[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)c1
InChIInChI=1S/C22H31N5O2/c1-15-16(2)24-20(22(28)26(3)4)25-21(15)27-10-9-19(13-27)23-12-17-7-6-8-18(11-17)14-29-5/h6-8,11,19,23H,9-10,12-14H2,1-5H3/t19-/m1/s1
InChIKeyTVJNHEBNCCTASQ-LJQANCHMSA-N
XLogP2.31
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146102386
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
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-[(1,4-dimethylpyrazol-3-yl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146111990
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-[(4-methoxyphenyl)methylamino]pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 146111838
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146110542
N,N,4,5-tetramethyl-6-[(3R)-3-(1,5-naphthyridin-4-ylamino)pyrrolidin-1-yl]pyrimidine-2-carboxamide
CID 146112136

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide (CID 146111892) is 4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide is COCc1cccc(CN[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)c1.
What is the InChIKey of 4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The InChIKey is TVJNHEBNCCTASQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-15-16(2)24-20(22(28)26(3)4)25-21(15)27-10-9-19(13-27)23-12-17-7-6-8-18(11-17)14-29-5/h6-8,11,19,23H,9-10,12-14H2,1-5H3/t19-/m1/s1.
What are the key properties of 4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide is sourced from PubChem (CID 146111892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).