2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one

C16H16FN5O — CID 141458993

IUPAC2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one
SMILESCC[C@H](N)c1nc2cccc(F)c2c(=O)n1Nc1ccncc1
InChIInChI=1S/C16H16FN5O/c1-2-12(18)15-20-13-5-3-4-11(17)14(13)16(23)22(15)21-10-6-8-19-9-7-10/h3-9,12H,2,18H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyPEFYCPSFIAPCFI-LBPRGKRZSA-N
MW313.34 g/mol
LogP2.22
Rot. Bonds4

About 2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one

2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one (PubChem CID 141458993) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one
PubChem CID141458993
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one
SMILESCC[C@H](N)c1nc2cccc(F)c2c(=O)n1Nc1ccncc1
InChIInChI=1S/C16H16FN5O/c1-2-12(18)15-20-13-5-3-4-11(17)14(13)16(23)22(15)21-10-6-8-19-9-7-10/h3-9,12H,2,18H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyPEFYCPSFIAPCFI-LBPRGKRZSA-N
XLogP2.22
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one (CID 141458993) is 2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one is CC[C@H](N)c1nc2cccc(F)c2c(=O)n1Nc1ccncc1.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one?
The InChIKey is PEFYCPSFIAPCFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-2-12(18)15-20-13-5-3-4-11(17)14(13)16(23)22(15)21-10-6-8-19-9-7-10/h3-9,12H,2,18H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one?
2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one has a molecular weight of 313.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-5-fluoro-3-(pyridin-4-ylamino)quinazolin-4-one is sourced from PubChem (CID 141458993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).