4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

C19H18FN5S — CID 20819956

IUPAC4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
SMILESNc1nc2c(c(Nc3ccc(Sc4ccncc4)c(F)c3)n1)CCCC2
InChIInChI=1S/C19H18FN5S/c20-15-11-12(5-6-17(15)26-13-7-9-22-10-8-13)23-18-14-3-1-2-4-16(14)24-19(21)25-18/h5-11H,1-4H2,(H3,21,23,24,25)
InChIKeyKFRRKCUWMAGEDE-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.37
Rot. Bonds4

About 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine (PubChem CID 20819956) has the molecular formula C19H18FN5S and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
PubChem CID20819956
Molecular FormulaC19H18FN5S
Molecular Weight367.45 g/mol
Exact Mass367.13
IUPAC Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
SMILESNc1nc2c(c(Nc3ccc(Sc4ccncc4)c(F)c3)n1)CCCC2
InChIInChI=1S/C19H18FN5S/c20-15-11-12(5-6-17(15)26-13-7-9-22-10-8-13)23-18-14-3-1-2-4-16(14)24-19(21)25-18/h5-11H,1-4H2,(H3,21,23,24,25)
InChIKeyKFRRKCUWMAGEDE-UHFFFAOYSA-N
XLogP4.37
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine (CID 20819956) is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine is Nc1nc2c(c(Nc3ccc(Sc4ccncc4)c(F)c3)n1)CCCC2.
What is the InChIKey of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The InChIKey is KFRRKCUWMAGEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5S/c20-15-11-12(5-6-17(15)26-13-7-9-22-10-8-13)23-18-14-3-1-2-4-16(14)24-19(21)25-18/h5-11H,1-4H2,(H3,21,23,24,25).
What are the key properties of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine has a molecular weight of 367.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine is sourced from PubChem (CID 20819956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).