7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one

C21H17ClFN5O — CID 134154910

IUPAC7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one
SMILESCn1c(NCCc2ccc(-c3ncc(F)cn3)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H17ClFN5O/c1-28-20(29)17-7-6-15(22)10-18(17)27-21(28)24-9-8-13-2-4-14(5-3-13)19-25-11-16(23)12-26-19/h2-7,10-12H,8-9H2,1H3,(H,24,27)
InChIKeyRLMHYTWUEMYOHO-UHFFFAOYSA-N
MW409.85 g/mol
LogP3.84
Rot. Bonds5

About 7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one

7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one (PubChem CID 134154910) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one
PubChem CID134154910
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one
SMILESCn1c(NCCc2ccc(-c3ncc(F)cn3)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H17ClFN5O/c1-28-20(29)17-7-6-15(22)10-18(17)27-21(28)24-9-8-13-2-4-14(5-3-13)19-25-11-16(23)12-26-19/h2-7,10-12H,8-9H2,1H3,(H,24,27)
InChIKeyRLMHYTWUEMYOHO-UHFFFAOYSA-N
XLogP3.84
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one?
The IUPAC name of 7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one (CID 134154910) is 7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one is Cn1c(NCCc2ccc(-c3ncc(F)cn3)cc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one?
The InChIKey is RLMHYTWUEMYOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c1-28-20(29)17-7-6-15(22)10-18(17)27-21(28)24-9-8-13-2-4-14(5-3-13)19-25-11-16(23)12-26-19/h2-7,10-12H,8-9H2,1H3,(H,24,27).
What are the key properties of 7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one?
7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one has a molecular weight of 409.85 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-[4-(5-fluoropyrimidin-2-yl)phenyl]ethylamino]-3-methylquinazolin-4-one is sourced from PubChem (CID 134154910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).