1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea

C29H21ClF3N7O2 — CID 118596495

IUPAC1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)cn1
InChIInChI=1S/C29H21ClF3N7O2/c1-16-2-3-18(12-35-16)23-9-6-19(29(31,32)33)10-25(23)40-27(41)39-21-14-37-28(38-15-21)42-22-7-4-17(5-8-22)24-11-20(30)13-36-26(24)34/h2-15H,1H3,(H2,34,36)(H2,39,40,41)
InChIKeyKXRSIKIXCHDQGR-UHFFFAOYSA-N
MW591.98 g/mol
LogP7.60
Rot. Bonds6

About 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596495) has the molecular formula C29H21ClF3N7O2 and a molecular weight of 591.98 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea
PubChem CID118596495
Molecular FormulaC29H21ClF3N7O2
Molecular Weight591.98 g/mol
Exact Mass591.14
IUPAC Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)cn1
InChIInChI=1S/C29H21ClF3N7O2/c1-16-2-3-18(12-35-16)23-9-6-19(29(31,32)33)10-25(23)40-27(41)39-21-14-37-28(38-15-21)42-22-7-4-17(5-8-22)24-11-20(30)13-36-26(24)34/h2-15H,1H3,(H2,34,36)(H2,39,40,41)
InChIKeyKXRSIKIXCHDQGR-UHFFFAOYSA-N
XLogP7.60
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.98
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea (CID 118596495) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea is Cc1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)cn1.
What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is KXRSIKIXCHDQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N7O2/c1-16-2-3-18(12-35-16)23-9-6-19(29(31,32)33)10-25(23)40-27(41)39-21-14-37-28(38-15-21)42-22-7-4-17(5-8-22)24-11-20(30)13-36-26(24)34/h2-15H,1H3,(H2,34,36)(H2,39,40,41).
What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 591.98 g/mol, XLogP of 7.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(6-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).