1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea

C28H28F3N5O3 — CID 151851801

IUPAC1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(N2C=CC(N3CCOCC3)=NC2C)c2ccccc12
InChIInChI=1S/C28H28F3N5O3/c1-18-32-26(35-13-15-39-16-14-35)11-12-36(18)24-9-8-22(20-5-3-4-6-21(20)24)33-27(37)34-23-17-19(28(29,30)31)7-10-25(23)38-2/h3-12,17-18H,13-16H2,1-2H3,(H2,33,34,37)
InChIKeySIVVBOBUWHOJPE-UHFFFAOYSA-N
MW539.56 g/mol
LogP5.92
Rot. Bonds4

About 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea (PubChem CID 151851801) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea
PubChem CID151851801
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(N2C=CC(N3CCOCC3)=NC2C)c2ccccc12
InChIInChI=1S/C28H28F3N5O3/c1-18-32-26(35-13-15-39-16-14-35)11-12-36(18)24-9-8-22(20-5-3-4-6-21(20)24)33-27(37)34-23-17-19(28(29,30)31)7-10-25(23)38-2/h3-12,17-18H,13-16H2,1-2H3,(H2,33,34,37)
InChIKeySIVVBOBUWHOJPE-UHFFFAOYSA-N
XLogP5.92
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-({4-Oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 16030514
6-Methyl-N-(5,6,7,8-tetrahydronaphthalen-1-YL)-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16018271
1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(2,3-dimethylphenyl)-3-(2-methoxyphenyl)urea
CID 18575212
4-{4-[3-(2-Methoxy-5-methyl-phenyl)-ureido]-phenyl}-piperazine-1-carboxylic acid (4-amino-2-trifluoromethyl-phenyl)-amide
CID 11649591
1-[2-Methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea
CID 22217921
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 59690580
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 69451107
1-[4-[(13-Ethyl-2-methyl-10-oxa-1,5,13-triaza-7-azoniadispiro[5.0.57.16]trideca-2,4-dien-4-yl)oxy]naphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 69508738
3-[4-(3-aminopropylamino)cyclohexyl]-8-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
CID 87057901
4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 90888134
4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 90914896
N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 91052698

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea (CID 151851801) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(N2C=CC(N3CCOCC3)=NC2C)c2ccccc12.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea?
The InChIKey is SIVVBOBUWHOJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-18-32-26(35-13-15-39-16-14-35)11-12-36(18)24-9-8-22(20-5-3-4-6-21(20)24)33-27(37)34-23-17-19(28(29,30)31)7-10-25(23)38-2/h3-12,17-18H,13-16H2,1-2H3,(H2,33,34,37).
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea?
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea has a molecular weight of 539.56 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea is sourced from PubChem (CID 151851801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).