N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine

C20H17FN4OS — CID 122186916

IUPACN-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine
SMILESCc1cc(-c2cnc(NCc3ccc(F)cc3)nc2-c2ccc(C)s2)on1
InChIInChI=1S/C20H17FN4OS/c1-12-9-17(26-25-12)16-11-23-20(22-10-14-4-6-15(21)7-5-14)24-19(16)18-8-3-13(2)27-18/h3-9,11H,10H2,1-2H3,(H,22,23,24)
InChIKeyTXMRXNMBEDTPEG-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.23
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine

N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine (PubChem CID 122186916) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine
PubChem CID122186916
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC NameN-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine
SMILESCc1cc(-c2cnc(NCc3ccc(F)cc3)nc2-c2ccc(C)s2)on1
InChIInChI=1S/C20H17FN4OS/c1-12-9-17(26-25-12)16-11-23-20(22-10-14-4-6-15(21)7-5-14)24-19(16)18-8-3-13(2)27-18/h3-9,11H,10H2,1-2H3,(H,22,23,24)
InChIKeyTXMRXNMBEDTPEG-UHFFFAOYSA-N
XLogP5.23
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine (CID 122186916) is N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine is Cc1cc(-c2cnc(NCc3ccc(F)cc3)nc2-c2ccc(C)s2)on1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine?
The InChIKey is TXMRXNMBEDTPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-12-9-17(26-25-12)16-11-23-20(22-10-14-4-6-15(21)7-5-14)24-19(16)18-8-3-13(2)27-18/h3-9,11H,10H2,1-2H3,(H,22,23,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine?
N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine has a molecular weight of 380.45 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 122186916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).