2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

C25H24N4O4 — CID 71080448

IUPAC2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCc1cccc(NC(=O)Nc2cnc(-c3ccc4c(c3)CCC(C)(CC(=O)O)C4=O)nc2)c1
InChIInChI=1S/C25H24N4O4/c1-15-4-3-5-18(10-15)28-24(33)29-19-13-26-23(27-14-19)17-6-7-20-16(11-17)8-9-25(2,22(20)32)12-21(30)31/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,30,31)(H2,28,29,33)
InChIKeyMBOIIMNJSRXADJ-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.71
Rot. Bonds5

About 2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71080448) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71080448
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCc1cccc(NC(=O)Nc2cnc(-c3ccc4c(c3)CCC(C)(CC(=O)O)C4=O)nc2)c1
InChIInChI=1S/C25H24N4O4/c1-15-4-3-5-18(10-15)28-24(33)29-19-13-26-23(27-14-19)17-6-7-20-16(11-17)8-9-25(2,22(20)32)12-21(30)31/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,30,31)(H2,28,29,33)
InChIKeyMBOIIMNJSRXADJ-UHFFFAOYSA-N
XLogP4.71
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061701
1-[2-(6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrimidin-5-yl]-3-phenylurea
CID 141353895
1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 118477291
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522
2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061772
2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid
CID 71062802
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
2-[5-[(3-methylphenyl)carbamoylamino]-2-pyridinyl]acetic acid
CID 107339523
2-[6-[5-(4-methylanilino)-2-pyridinyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 75202139
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71080448) is 2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is Cc1cccc(NC(=O)Nc2cnc(-c3ccc4c(c3)CCC(C)(CC(=O)O)C4=O)nc2)c1.
What is the InChIKey of 2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is MBOIIMNJSRXADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-15-4-3-5-18(10-15)28-24(33)29-19-13-26-23(27-14-19)17-6-7-20-16(11-17)8-9-25(2,22(20)32)12-21(30)31/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,30,31)(H2,28,29,33).
What are the key properties of 2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 444.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71080448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).