3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione

C17H21ClFN5O2 — CID 20792067

IUPAC3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
SMILESC[C@H]1C[C@H](N)CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C1
InChIInChI=1S/C17H21ClFN5O2/c1-8-4-9(20)7-22(6-8)15-12(19)5-11-14(13(15)18)23(10-2-3-10)17(26)24(21)16(11)25/h5,8-10H,2-4,6-7,20-21H2,1H3/t8-,9-/m0/s1
InChIKeyMLQDSCOTXJIQHD-IUCAKERBSA-N
MW381.84 g/mol
LogP1.18
Rot. Bonds2

About 3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione

3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione (PubChem CID 20792067) has the molecular formula C17H21ClFN5O2 and a molecular weight of 381.84 g/mol. Its IUPAC name is 3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
PubChem CID20792067
Molecular FormulaC17H21ClFN5O2
Molecular Weight381.84 g/mol
Exact Mass381.14
IUPAC Name3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
SMILESC[C@H]1C[C@H](N)CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C1
InChIInChI=1S/C17H21ClFN5O2/c1-8-4-9(20)7-22(6-8)15-12(19)5-11-14(13(15)18)23(10-2-3-10)17(26)24(21)16(11)25/h5,8-10H,2-4,6-7,20-21H2,1H3/t8-,9-/m0/s1
InChIKeyMLQDSCOTXJIQHD-IUCAKERBSA-N
XLogP1.18
TPSA99.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione (CID 20792067) is 3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione is C[C@H]1C[C@H](N)CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C1.
What is the InChIKey of 3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The InChIKey is MLQDSCOTXJIQHD-IUCAKERBSA-N. The full InChI is InChI=1S/C17H21ClFN5O2/c1-8-4-9(20)7-22(6-8)15-12(19)5-11-14(13(15)18)23(10-2-3-10)17(26)24(21)16(11)25/h5,8-10H,2-4,6-7,20-21H2,1H3/t8-,9-/m0/s1.
What are the key properties of 3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione has a molecular weight of 381.84 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione is sourced from PubChem (CID 20792067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).