2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid

C31H42N6O4 — CID 143436042

IUPAC2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)N(C)CCc2ccccc2)c(NC(CCc2ccc(OC)cc2)C(=O)O)n1
InChIInChI=1S/C31H42N6O4/c1-6-36(7-2)30-32-22-27(37(8-3)31(40)35(4)21-20-23-12-10-9-11-13-23)28(34-30)33-26(29(38)39)19-16-24-14-17-25(41-5)18-15-24/h9-15,17-18,22,26H,6-8,16,19-21H2,1-5H3,(H,38,39)(H,32,33,34)
InChIKeyXAMPLCIGEGUZST-UHFFFAOYSA-N
MW562.72 g/mol
LogP4.95
Rot. Bonds15

About 2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid

2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid (PubChem CID 143436042) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid
PubChem CID143436042
Molecular FormulaC31H42N6O4
Molecular Weight562.72 g/mol
Exact Mass562.33
IUPAC Name2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)N(C)CCc2ccccc2)c(NC(CCc2ccc(OC)cc2)C(=O)O)n1
InChIInChI=1S/C31H42N6O4/c1-6-36(7-2)30-32-22-27(37(8-3)31(40)35(4)21-20-23-12-10-9-11-13-23)28(34-30)33-26(29(38)39)19-16-24-14-17-25(41-5)18-15-24/h9-15,17-18,22,26H,6-8,16,19-21H2,1-5H3,(H,38,39)(H,32,33,34)
InChIKeyXAMPLCIGEGUZST-UHFFFAOYSA-N
XLogP4.95
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine
CID 143436091
2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 73306029
(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16678740
(2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid
CID 142982361
(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679141
2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10461486
(2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 143436052
2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10326527
2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22238232
ethyl N-[2-(4-methoxyphenyl)ethyl]-N-methylcarbamate
CID 110287988
(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid
CID 139604971
2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid
CID 65055651

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid?
The IUPAC name of 2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid (CID 143436042) is 2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid?
The canonical SMILES for 2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid is CCN(CC)c1ncc(N(CC)C(=O)N(C)CCc2ccccc2)c(NC(CCc2ccc(OC)cc2)C(=O)O)n1.
What is the InChIKey of 2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid?
The InChIKey is XAMPLCIGEGUZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-6-36(7-2)30-32-22-27(37(8-3)31(40)35(4)21-20-23-12-10-9-11-13-23)28(34-30)33-26(29(38)39)19-16-24-14-17-25(41-5)18-15-24/h9-15,17-18,22,26H,6-8,16,19-21H2,1-5H3,(H,38,39)(H,32,33,34).
What are the key properties of 2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid?
2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid has a molecular weight of 562.72 g/mol, XLogP of 4.95, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)-5-[ethyl-[methyl(2-phenylethyl)carbamoyl]amino]pyrimidin-4-yl]amino]-4-(4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 143436042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).