7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride

C20H26ClFN4O2 — CID 10431617

IUPAC7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride
SMILESCc1c(N2CCC(C(N)C3CC3)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12.Cl
InChIInChI=1S/C20H25FN4O2.ClH/c1-10-17-14(19(26)23-20(27)25(17)13-4-5-13)8-15(21)18(10)24-7-6-12(9-24)16(22)11-2-3-11;/h8,11-13,16H,2-7,9,22H2,1H3,(H,23,26,27);1H
InChIKeyNIWIVIXDHRUDCY-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.46
Rot. Bonds4

About 7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride

7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride (PubChem CID 10431617) has the molecular formula C20H26ClFN4O2 and a molecular weight of 408.91 g/mol. Its IUPAC name is 7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride
PubChem CID10431617
Molecular FormulaC20H26ClFN4O2
Molecular Weight408.91 g/mol
Exact Mass408.17
IUPAC Name7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride
SMILESCc1c(N2CCC(C(N)C3CC3)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12.Cl
InChIInChI=1S/C20H25FN4O2.ClH/c1-10-17-14(19(26)23-20(27)25(17)13-4-5-13)8-15(21)18(10)24-7-6-12(9-24)16(22)11-2-3-11;/h8,11-13,16H,2-7,9,22H2,1H3,(H,23,26,27);1H
InChIKeyNIWIVIXDHRUDCY-UHFFFAOYSA-N
XLogP2.46
TPSA84.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride?
The IUPAC name of 7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride (CID 10431617) is 7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride.
What is the SMILES notation for 7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride is Cc1c(N2CCC(C(N)C3CC3)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12.Cl.
What is the InChIKey of 7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride?
The InChIKey is NIWIVIXDHRUDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2.ClH/c1-10-17-14(19(26)23-20(27)25(17)13-4-5-13)8-15(21)18(10)24-7-6-12(9-24)16(22)11-2-3-11;/h8,11-13,16H,2-7,9,22H2,1H3,(H,23,26,27);1H.
What are the key properties of 7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride?
7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride has a molecular weight of 408.91 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 10431617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).