3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride

C17H19Cl2F4N5O2 — CID 21041100

IUPAC3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride
SMILESCl.NC[C@H]1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C[C@@H]1C(F)(F)F
InChIInChI=1S/C17H18ClF4N5O2.ClH/c18-12-13-9(15(28)27(24)16(29)26(13)8-1-2-8)3-11(19)14(12)25-5-7(4-23)10(6-25)17(20,21)22;/h3,7-8,10H,1-2,4-6,23-24H2;1H/t7-,10-;/m0./s1
InChIKeyVSVPSSNLCGMGME-YUWZRIFDSA-N
MW472.27 g/mol
LogP2.00
Rot. Bonds3

About 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride

3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride (PubChem CID 21041100) has the molecular formula C17H19Cl2F4N5O2 and a molecular weight of 472.27 g/mol. Its IUPAC name is 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride
PubChem CID21041100
Molecular FormulaC17H19Cl2F4N5O2
Molecular Weight472.27 g/mol
Exact Mass471.09
IUPAC Name3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride
SMILESCl.NC[C@H]1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C[C@@H]1C(F)(F)F
InChIInChI=1S/C17H18ClF4N5O2.ClH/c18-12-13-9(15(28)27(24)16(29)26(13)8-1-2-8)3-11(19)14(12)25-5-7(4-23)10(6-25)17(20,21)22;/h3,7-8,10H,1-2,4-6,23-24H2;1H/t7-,10-;/m0./s1
InChIKeyVSVPSSNLCGMGME-YUWZRIFDSA-N
XLogP2.00
TPSA99.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 69075743
3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 69076864
3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
CID 69075390
3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 20792067
3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 69078708
3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione
CID 11153221
3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 67014519
3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10271056
1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidine-3-carboxylic acid
CID 10140407
3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 10293224
3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile
CID 71172283
3-amino-7-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 10155370

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride?
The IUPAC name of 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride (CID 21041100) is 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride.
What is the SMILES notation for 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride is Cl.NC[C@H]1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C[C@@H]1C(F)(F)F.
What is the InChIKey of 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride?
The InChIKey is VSVPSSNLCGMGME-YUWZRIFDSA-N. The full InChI is InChI=1S/C17H18ClF4N5O2.ClH/c18-12-13-9(15(28)27(24)16(29)26(13)8-1-2-8)3-11(19)14(12)25-5-7(4-23)10(6-25)17(20,21)22;/h3,7-8,10H,1-2,4-6,23-24H2;1H/t7-,10-;/m0./s1.
What are the key properties of 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride?
3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride has a molecular weight of 472.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 21041100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).