3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione

C18H21ClF3N5O2 — CID 67014519

IUPAC3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
SMILESCC(CN)C1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)CC1(F)F
InChIInChI=1S/C18H21ClF3N5O2/c1-8(5-23)11-6-25(7-18(11,21)22)15-12(20)4-10-14(13(15)19)26(9-2-3-9)17(29)27(24)16(10)28/h4,8-9,11H,2-3,5-7,23-24H2,1H3
InChIKeyDBSZJYASLVLTJZ-UHFFFAOYSA-N
MW431.85 g/mol
LogP1.67
Rot. Bonds4

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

3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione (PubChem CID 67014519) has the molecular formula C18H21ClF3N5O2 and a molecular weight of 431.85 g/mol. Its IUPAC name is 3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
PubChem CID67014519
Molecular FormulaC18H21ClF3N5O2
Molecular Weight431.85 g/mol
Exact Mass431.13
IUPAC Name3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
SMILESCC(CN)C1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)CC1(F)F
InChIInChI=1S/C18H21ClF3N5O2/c1-8(5-23)11-6-25(7-18(11,21)22)15-12(20)4-10-14(13(15)19)26(9-2-3-9)17(29)27(24)16(10)28/h4,8-9,11H,2-3,5-7,23-24H2,1H3
InChIKeyDBSZJYASLVLTJZ-UHFFFAOYSA-N
XLogP1.67
TPSA99.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione (CID 67014519) is 3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione is CC(CN)C1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)CC1(F)F.
What is the InChIKey of 3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The InChIKey is DBSZJYASLVLTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5O2/c1-8(5-23)11-6-25(7-18(11,21)22)15-12(20)4-10-14(13(15)19)26(9-2-3-9)17(29)27(24)16(10)28/h4,8-9,11H,2-3,5-7,23-24H2,1H3.
What are the key properties of 3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione has a molecular weight of 431.85 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[4-(1-aminopropan-2-yl)-3,3-difluoropyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione is sourced from PubChem (CID 67014519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).