1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea

C41H34ClN9O4 — CID 158726673

IUPAC1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea
SMILESCN(c1ccccc1)c1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1.O=C(Nc1ccccc1)Nc1ccc(Oc2cc(Cl)ncn2)cc1
InChIInChI=1S/C24H21N5O2.C17H13ClN4O2/c1-29(20-10-6-3-7-11-20)22-16-23(26-17-25-22)31-21-14-12-19(13-15-21)28-24(30)27-18-8-4-2-5-9-18;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/h2-17H,1H3,(H2,27,28,30);1-11H,(H2,21,22,23)
InChIKeyIKOWPRUNTAPNRA-UHFFFAOYSA-N
MW752.24 g/mol
LogP10.25
Rot. Bonds10

About 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea

1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea (PubChem CID 158726673) has the molecular formula C41H34ClN9O4 and a molecular weight of 752.24 g/mol. Its IUPAC name is 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea
PubChem CID158726673
Molecular FormulaC41H34ClN9O4
Molecular Weight752.24 g/mol
Exact Mass751.24
IUPAC Name1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea
SMILESCN(c1ccccc1)c1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1.O=C(Nc1ccccc1)Nc1ccc(Oc2cc(Cl)ncn2)cc1
InChIInChI=1S/C24H21N5O2.C17H13ClN4O2/c1-29(20-10-6-3-7-11-20)22-16-23(26-17-25-22)31-21-14-12-19(13-15-21)28-24(30)27-18-8-4-2-5-9-18;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/h2-17H,1H3,(H2,27,28,30);1-11H,(H2,21,22,23)
InChIKeyIKOWPRUNTAPNRA-UHFFFAOYSA-N
XLogP10.25
TPSA155.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.24
LogP ≤ 510.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea?
The IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea (CID 158726673) is 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea is CN(c1ccccc1)c1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1.O=C(Nc1ccccc1)Nc1ccc(Oc2cc(Cl)ncn2)cc1.
What is the InChIKey of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea?
The InChIKey is IKOWPRUNTAPNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2.C17H13ClN4O2/c1-29(20-10-6-3-7-11-20)22-16-23(26-17-25-22)31-21-14-12-19(13-15-21)28-24(30)27-18-8-4-2-5-9-18;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/h2-17H,1H3,(H2,27,28,30);1-11H,(H2,21,22,23).
What are the key properties of 1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea?
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea has a molecular weight of 752.24 g/mol, XLogP of 10.25, 10 rotatable bonds, 4 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-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea is sourced from PubChem (CID 158726673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).