(2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide

C24H32N4O4 — CID 155524955

IUPAC(2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide
SMILESCCCOC1=C(C=C(C=C1)NC(=O)[C@@H]2CCCN2C(=O)C)C3=NC(=C(C(=O)N3)CC)CC
InChIInChI=1S/C24H32N4O4/c1-5-13-32-21-11-10-16(25-24(31)20-9-8-12-28(20)15(4)29)14-18(21)22-26-19(7-3)17(6-2)23(30)27-22/h10-11,14,20H,5-9,12-13H2,1-4H3,(H,25,31)(H,26,27,30)/t20-/m0/s1
InChIKeyJKYNMDOMOBVQSF-FQEVSTJZSA-N
MW440.50 g/mol
LogP2.60
Rot. Bonds8

About (2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 155524955) has the molecular formula C24H32N4O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide
PubChem CID155524955
Molecular FormulaC24H32N4O4
Molecular Weight440.50 g/mol
Exact Mass440.24
IUPAC Name(2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide
SMILESCCCOC1=C(C=C(C=C1)NC(=O)[C@@H]2CCCN2C(=O)C)C3=NC(=C(C(=O)N3)CC)CC
InChIInChI=1S/C24H32N4O4/c1-5-13-32-21-11-10-16(25-24(31)20-9-8-12-28(20)15(4)29)14-18(21)22-26-19(7-3)17(6-2)23(30)27-22/h10-11,14,20H,5-9,12-13H2,1-4H3,(H,25,31)(H,26,27,30)/t20-/m0/s1
InChIKeyJKYNMDOMOBVQSF-FQEVSTJZSA-N
XLogP2.60
TPSA100.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity791

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tpn171
CID 136197286
N'-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]oxamide
CID 136197281
4-Acetamido-N-(3-(4,5-diethyl-1,6-dihydro-6-oxopyrimidin-2-yl)-4-n-propoxyphenyl)butyramide
CID 136197445
N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]-1-methylpiperidine-4-carboxamide
CID 155537188
N-[3-(4,5-Diethyl-1,6-dihydro-6-oxo-2-pyrimidinyl)-4-propoxyphenyl]urea
CID 135890150
N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]propanamide
CID 136197297
N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]-2-piperidin-1-ylacetamide
CID 136197398
2-(5-Amino-2-n-propoxyphenyl)-5,6-diethylpyrimid-4(3H)-one
CID 136197415
N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-1-carboxamide
CID 136197417
N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 155510908
ethyl 2-[5-(dimethylamino)-2-ethoxyphenyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535829
N-(4-ethoxyphenyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807238

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide (CID 155524955) is (2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide is CCCOC1=C(C=C(C=C1)NC(=O)[C@@H]2CCCN2C(=O)C)C3=NC(=C(C(=O)N3)CC)CC.
What is the InChIKey of (2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is JKYNMDOMOBVQSF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-5-13-32-21-11-10-16(25-24(31)20-9-8-12-28(20)15(4)29)14-18(21)22-26-19(7-3)17(6-2)23(30)27-22/h10-11,14,20H,5-9,12-13H2,1-4H3,(H,25,31)(H,26,27,30)/t20-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155524955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).