2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C24H31N5O3 — CID 110088765

IUPAC2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCc1nc(C2CCN(C(=O)Cc3ccc(N(C)C)cc3)C2)ncc1C(=O)N1CCOCC1
InChIInChI=1S/C24H31N5O3/c1-17-21(24(31)28-10-12-32-13-11-28)15-25-23(26-17)19-8-9-29(16-19)22(30)14-18-4-6-20(7-5-18)27(2)3/h4-7,15,19H,8-14,16H2,1-3H3
InChIKeyCBFOBVYDOFGDCM-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.88
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110088765) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID110088765
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCc1nc(C2CCN(C(=O)Cc3ccc(N(C)C)cc3)C2)ncc1C(=O)N1CCOCC1
InChIInChI=1S/C24H31N5O3/c1-17-21(24(31)28-10-12-32-13-11-28)15-25-23(26-17)19-8-9-29(16-19)22(30)14-18-4-6-20(7-5-18)27(2)3/h4-7,15,19H,8-14,16H2,1-3H3
InChIKeyCBFOBVYDOFGDCM-UHFFFAOYSA-N
XLogP1.88
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 92636040
cyclobutyl-[(3S)-3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92640304
cyclobutyl-[(3R)-3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92640303
3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92637856
(2,3-dimethyl-1H-indol-5-yl)-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 127244608
N-[4-[[4-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]acetamide
CID 92640356
[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92639531
[4-methyl-2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92636049
[2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92639517
2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110241505
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 110088656
1-[(2R)-2-cyclopropylmorpholin-4-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 99970788

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 110088765) is 2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is Cc1nc(C2CCN(C(=O)Cc3ccc(N(C)C)cc3)C2)ncc1C(=O)N1CCOCC1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is CBFOBVYDOFGDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-17-21(24(31)28-10-12-32-13-11-28)15-25-23(26-17)19-8-9-29(16-19)22(30)14-18-4-6-20(7-5-18)27(2)3/h4-7,15,19H,8-14,16H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 437.54 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110088765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).