5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine

C18H23ClFN5O2 — CID 71578040

IUPAC5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(CN3CCOCC3)cc2OCCF)ncc1Cl
InChIInChI=1S/C18H23ClFN5O2/c1-21-17-14(19)11-22-18(24-17)23-15-3-2-13(10-16(15)27-7-4-20)12-25-5-8-26-9-6-25/h2-3,10-11H,4-9,12H2,1H3,(H2,21,22,23,24)
InChIKeyVUSYWQLOGDSXIH-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.10
Rot. Bonds8

About 5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine

5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 71578040) has the molecular formula C18H23ClFN5O2 and a molecular weight of 395.87 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID71578040
Molecular FormulaC18H23ClFN5O2
Molecular Weight395.87 g/mol
Exact Mass395.15
IUPAC Name5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(CN3CCOCC3)cc2OCCF)ncc1Cl
InChIInChI=1S/C18H23ClFN5O2/c1-21-17-14(19)11-22-18(24-17)23-15-3-2-13(10-16(15)27-7-4-20)12-25-5-8-26-9-6-25/h2-3,10-11H,4-9,12H2,1H3,(H2,21,22,23,24)
InChIKeyVUSYWQLOGDSXIH-UHFFFAOYSA-N
XLogP3.10
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine (CID 71578040) is 5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine is CNc1nc(Nc2ccc(CN3CCOCC3)cc2OCCF)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is VUSYWQLOGDSXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O2/c1-21-17-14(19)11-22-18(24-17)23-15-3-2-13(10-16(15)27-7-4-20)12-25-5-8-26-9-6-25/h2-3,10-11H,4-9,12H2,1H3,(H2,21,22,23,24).
What are the key properties of 5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 395.87 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 71578040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).