1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

C27H32N4O2 — CID 92558191

IUPAC1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CC[C@H](c2cc(-c3ccc(C)cc3)nc(N(C)C)n2)C1
InChIInChI=1S/C27H32N4O2/c1-19-9-11-20(12-10-19)23-17-24(29-27(28-23)30(2)3)22-15-16-31(18-22)26(32)14-13-21-7-5-6-8-25(21)33-4/h5-12,17,22H,13-16,18H2,1-4H3/t22-/m0/s1
InChIKeyWLEUSMZJLZZBPW-QFIPXVFZSA-N
MW444.58 g/mol
LogP4.48
Rot. Bonds7

About 1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 92558191) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
PubChem CID92558191
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CC[C@H](c2cc(-c3ccc(C)cc3)nc(N(C)C)n2)C1
InChIInChI=1S/C27H32N4O2/c1-19-9-11-20(12-10-19)23-17-24(29-27(28-23)30(2)3)22-15-16-31(18-22)26(32)14-13-21-7-5-6-8-25(21)33-4/h5-12,17,22H,13-16,18H2,1-4H3/t22-/m0/s1
InChIKeyWLEUSMZJLZZBPW-QFIPXVFZSA-N
XLogP4.48
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 127248664
2-[1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110237974
4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136819876
4-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760277
1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95854952
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126452910
3-(2-methoxyphenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]propan-1-one
CID 71837780
2-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]quinoline-3-carboxamide
CID 110238113
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 56861948
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 92601594

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (CID 92558191) is 1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)N1CC[C@H](c2cc(-c3ccc(C)cc3)nc(N(C)C)n2)C1.
What is the InChIKey of 1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is WLEUSMZJLZZBPW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19-9-11-20(12-10-19)23-17-24(29-27(28-23)30(2)3)22-15-16-31(18-22)26(32)14-13-21-7-5-6-8-25(21)33-4/h5-12,17,22H,13-16,18H2,1-4H3/t22-/m0/s1.
What are the key properties of 1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 444.58 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(dimethylamino)-6-(4-methylphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 92558191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).