N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine

C29H28ClFN4O2 — CID 53317174

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1-c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C29H28ClFN4O2/c1-20-28(23-6-2-4-21(14-23)17-35-10-12-36-13-11-35)29(33-19-32-20)34-25-8-9-27(26(30)16-25)37-18-22-5-3-7-24(31)15-22/h2-9,14-16,19H,10-13,17-18H2,1H3,(H,32,33,34)
InChIKeyGKWOYHUYOVPTDE-UHFFFAOYSA-N
MW519.02 g/mol
LogP6.40
Rot. Bonds8

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine (PubChem CID 53317174) has the molecular formula C29H28ClFN4O2 and a molecular weight of 519.02 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
PubChem CID53317174
Molecular FormulaC29H28ClFN4O2
Molecular Weight519.02 g/mol
Exact Mass518.19
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1-c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C29H28ClFN4O2/c1-20-28(23-6-2-4-21(14-23)17-35-10-12-36-13-11-35)29(33-19-32-20)34-25-8-9-27(26(30)16-25)37-18-22-5-3-7-24(31)15-22/h2-9,14-16,19H,10-13,17-18H2,1H3,(H,32,33,34)
InChIKeyGKWOYHUYOVPTDE-UHFFFAOYSA-N
XLogP6.40
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine (CID 53317174) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine is Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1-c1cccc(CN2CCOCC2)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine?
The InChIKey is GKWOYHUYOVPTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O2/c1-20-28(23-6-2-4-21(14-23)17-35-10-12-36-13-11-35)29(33-19-32-20)34-25-8-9-27(26(30)16-25)37-18-22-5-3-7-24(31)15-22/h2-9,14-16,19H,10-13,17-18H2,1H3,(H,32,33,34).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine has a molecular weight of 519.02 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 53317174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).