2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid

C24H33N5O4 — CID 130331119

IUPAC2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(NC(=O)Nc2cncnc2)c1
InChIInChI=1S/C24H33N5O4/c1-4-20(23(30)31)17-5-6-22(29(14-16(2)3)19-7-9-33-10-8-19)21(11-17)28-24(32)27-18-12-25-15-26-13-18/h5-6,11-13,15-16,19-20H,4,7-10,14H2,1-3H3,(H,30,31)(H2,27,28,32)
InChIKeyLFKXPQRPCFLBMJ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.34
Rot. Bonds9

About 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid

2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid (PubChem CID 130331119) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
PubChem CID130331119
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(NC(=O)Nc2cncnc2)c1
InChIInChI=1S/C24H33N5O4/c1-4-20(23(30)31)17-5-6-22(29(14-16(2)3)19-7-9-33-10-8-19)21(11-17)28-24(32)27-18-12-25-15-26-13-18/h5-6,11-13,15-16,19-20H,4,7-10,14H2,1-3H3,(H,30,31)(H2,27,28,32)
InChIKeyLFKXPQRPCFLBMJ-UHFFFAOYSA-N
XLogP4.34
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 130331121
3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid
CID 148758497
(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid
CID 130331297
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
CID 130409660
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[hydroxy-[(3-methyl-1,2-oxazol-5-yl)amino]methyl]amino]phenyl]butanoic acid
CID 130331049
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
The IUPAC name of 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid (CID 130331119) is 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid.
What is the SMILES notation for 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
The canonical SMILES for 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid is CCC(C(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(NC(=O)Nc2cncnc2)c1.
What is the InChIKey of 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
The InChIKey is LFKXPQRPCFLBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-4-20(23(30)31)17-5-6-22(29(14-16(2)3)19-7-9-33-10-8-19)21(11-17)28-24(32)27-18-12-25-15-26-13-18/h5-6,11-13,15-16,19-20H,4,7-10,14H2,1-3H3,(H,30,31)(H2,27,28,32).
What are the key properties of 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid has a molecular weight of 455.56 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid is sourced from PubChem (CID 130331119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).