4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

C21H21ClFN5O — CID 70702158

IUPAC4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1ccccc1Cl
InChIInChI=1S/C21H21ClFN5O/c22-17-3-1-2-4-19(17)26-20-18(23)13-24-21(27-20)25-16-7-5-15(6-8-16)14-28-9-11-29-12-10-28/h1-8,13H,9-12,14H2,(H2,24,25,26,27)
InChIKeyKIYUOKDYRVSOAT-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.59
Rot. Bonds6

About 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 70702158) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID70702158
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1ccccc1Cl
InChIInChI=1S/C21H21ClFN5O/c22-17-3-1-2-4-19(17)26-20-18(23)13-24-21(27-20)25-16-7-5-15(6-8-16)14-28-9-11-29-12-10-28/h1-8,13H,9-12,14H2,(H2,24,25,26,27)
InChIKeyKIYUOKDYRVSOAT-UHFFFAOYSA-N
XLogP4.59
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 70702158) is 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine is Fc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1ccccc1Cl.
What is the InChIKey of 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KIYUOKDYRVSOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c22-17-3-1-2-4-19(17)26-20-18(23)13-24-21(27-20)25-16-7-5-15(6-8-16)14-28-9-11-29-12-10-28/h1-8,13H,9-12,14H2,(H2,24,25,26,27).
What are the key properties of 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 413.88 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chlorophenyl)-5-fluoro-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70702158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).