3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid

C17H21N5O4 — CID 122087096

IUPAC3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid
SMILESCOc1ncnc(N(C)C)c1NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C17H21N5O4/c1-22(2)15-14(16(26-3)19-10-18-15)21-17(25)20-12-6-4-5-11(9-12)7-8-13(23)24/h4-6,9-10H,7-8H2,1-3H3,(H,23,24)(H2,20,21,25)
InChIKeyYORUWZDHJSBKRX-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.21
Rot. Bonds7

About 3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid

3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122087096) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid
PubChem CID122087096
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid
SMILESCOc1ncnc(N(C)C)c1NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C17H21N5O4/c1-22(2)15-14(16(26-3)19-10-18-15)21-17(25)20-12-6-4-5-11(9-12)7-8-13(23)24/h4-6,9-10H,7-8H2,1-3H3,(H,23,24)(H2,20,21,25)
InChIKeyYORUWZDHJSBKRX-UHFFFAOYSA-N
XLogP2.21
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid
CID 122087086
3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid
CID 122091291
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid
CID 122093877
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[(2-propoxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122074318
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid
CID 113303949

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid (CID 122087096) is 3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid is COc1ncnc(N(C)C)c1NC(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is YORUWZDHJSBKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-22(2)15-14(16(26-3)19-10-18-15)21-17(25)20-12-6-4-5-11(9-12)7-8-13(23)24/h4-6,9-10H,7-8H2,1-3H3,(H,23,24)(H2,20,21,25).
What are the key properties of 3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 359.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122087096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).