1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

C27H26F3N5O5 — CID 22507003

IUPAC1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cc(C)nc(NCC(O)CO)n2)c2ccccc12
InChIInChI=1S/C27H26F3N5O5/c1-15-11-24(35-25(32-15)31-13-17(37)14-36)40-22-10-8-20(18-5-3-4-6-19(18)22)33-26(38)34-21-12-16(27(28,29)30)7-9-23(21)39-2/h3-12,17,36-37H,13-14H2,1-2H3,(H,31,32,35)(H2,33,34,38)
InChIKeyMYEAUNVWQBKHML-UHFFFAOYSA-N
MW557.53 g/mol
LogP5.17
Rot. Bonds9

About 1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 22507003) has the molecular formula C27H26F3N5O5 and a molecular weight of 557.53 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID22507003
Molecular FormulaC27H26F3N5O5
Molecular Weight557.53 g/mol
Exact Mass557.19
IUPAC Name1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cc(C)nc(NCC(O)CO)n2)c2ccccc12
InChIInChI=1S/C27H26F3N5O5/c1-15-11-24(35-25(32-15)31-13-17(37)14-36)40-22-10-8-20(18-5-3-4-6-19(18)22)33-26(38)34-21-12-16(27(28,29)30)7-9-23(21)39-2/h3-12,17,36-37H,13-14H2,1-2H3,(H,31,32,35)(H2,33,34,38)
InChIKeyMYEAUNVWQBKHML-UHFFFAOYSA-N
XLogP5.17
TPSA137.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 10391196
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10298895
1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine
CID 159241776
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 23505807
1-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-(methanesulfinamido)-2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 143179688
1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea
CID 148632224
4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid
CID 22573873
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 10184638
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10166597
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 10190077
1-(5-tert-butyl-2-methoxyphenyl)-3-[(2S)-2,3-dihydroxypropyl]urea
CID 125179633
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 86609606

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (CID 22507003) is 1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cc(C)nc(NCC(O)CO)n2)c2ccccc12.
What is the InChIKey of 1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is MYEAUNVWQBKHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O5/c1-15-11-24(35-25(32-15)31-13-17(37)14-36)40-22-10-8-20(18-5-3-4-6-19(18)22)33-26(38)34-21-12-16(27(28,29)30)7-9-23(21)39-2/h3-12,17,36-37H,13-14H2,1-2H3,(H,31,32,35)(H2,33,34,38).
What are the key properties of 1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 557.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-dihydroxypropylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22507003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).