1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea

C40H30ClF2N9O4 — CID 162127603

IUPAC1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Oc2cc(Cl)ncn2)cc1.O=C(Nc1ccccc1)Nc1ccc(Oc2cc(Nc3cc(F)cc(F)c3)ncn2)cc1
InChIInChI=1S/C23H17F2N5O2.C17H13ClN4O2/c24-15-10-16(25)12-19(11-15)28-21-13-22(27-14-26-21)32-20-8-6-18(7-9-20)30-23(31)29-17-4-2-1-3-5-17;18-15-10-16(20-11-19-15)24-14-8-6-13(7-9-14)22-17(23)21-12-4-2-1-3-5-12/h1-14H,(H,26,27,28)(H2,29,30,31);1-11H,(H2,21,22,23)
InChIKeyZIFZSQLZTSMKBK-UHFFFAOYSA-N
MW774.19 g/mol
LogP10.50
Rot. Bonds10

About 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea

1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea (PubChem CID 162127603) has the molecular formula C40H30ClF2N9O4 and a molecular weight of 774.19 g/mol. Its IUPAC name is 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea
PubChem CID162127603
Molecular FormulaC40H30ClF2N9O4
Molecular Weight774.19 g/mol
Exact Mass773.21
IUPAC Name1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Oc2cc(Cl)ncn2)cc1.O=C(Nc1ccccc1)Nc1ccc(Oc2cc(Nc3cc(F)cc(F)c3)ncn2)cc1
InChIInChI=1S/C23H17F2N5O2.C17H13ClN4O2/c24-15-10-16(25)12-19(11-15)28-21-13-22(27-14-26-21)32-20-8-6-18(7-9-20)30-23(31)29-17-4-2-1-3-5-17;18-15-10-16(20-11-19-15)24-14-8-6-13(7-9-14)22-17(23)21-12-4-2-1-3-5-12/h1-14H,(H,26,27,28)(H2,29,30,31);1-11H,(H2,21,22,23)
InChIKeyZIFZSQLZTSMKBK-UHFFFAOYSA-N
XLogP10.50
TPSA164.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.19
LogP ≤ 510.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea;N-[6-[4-(phenylcarbamoylamino)phenoxy]pyrimidin-4-yl]acetamide
CID 158018338
6-(4-aminophenoxy)-N-phenylpyrimidin-4-amine;1-[4-(6-anilinopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)urea
CID 158638793
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-phenyl-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309674
tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
CID 70843625
1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308884
1-(2-chlorophenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309662
6-chloro-N-phenylpyrimidin-4-amine;hydrochloride
CID 86673656
N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118233975
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11386518
1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309646
1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
CID 58659418

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea?
The IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea (CID 162127603) is 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(Oc2cc(Cl)ncn2)cc1.O=C(Nc1ccccc1)Nc1ccc(Oc2cc(Nc3cc(F)cc(F)c3)ncn2)cc1.
What is the InChIKey of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea?
The InChIKey is ZIFZSQLZTSMKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O2.C17H13ClN4O2/c24-15-10-16(25)12-19(11-15)28-21-13-22(27-14-26-21)32-20-8-6-18(7-9-20)30-23(31)29-17-4-2-1-3-5-17;18-15-10-16(20-11-19-15)24-14-8-6-13(7-9-14)22-17(23)21-12-4-2-1-3-5-12/h1-14H,(H,26,27,28)(H2,29,30,31);1-11H,(H2,21,22,23).
What are the key properties of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea?
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea has a molecular weight of 774.19 g/mol, XLogP of 10.50, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea is sourced from PubChem (CID 162127603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).