3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

C18H24FN5O3 — CID 10134189

IUPAC3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CCC(CN)CC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C18H24FN5O3/c1-27-16-14-12(17(25)24(21)18(26)23(14)11-2-3-11)8-13(19)15(16)22-6-4-10(9-20)5-7-22/h8,10-11H,2-7,9,20-21H2,1H3
InChIKeyJASKKDJDJMQUCW-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.53
Rot. Bonds4

About 3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 10134189) has the molecular formula C18H24FN5O3 and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
PubChem CID10134189
Molecular FormulaC18H24FN5O3
Molecular Weight377.42 g/mol
Exact Mass377.19
IUPAC Name3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CCC(CN)CC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C18H24FN5O3/c1-27-16-14-12(17(25)24(21)18(26)23(14)11-2-3-11)8-13(19)15(16)22-6-4-10(9-20)5-7-22/h8,10-11H,2-7,9,20-21H2,1H3
InChIKeyJASKKDJDJMQUCW-UHFFFAOYSA-N
XLogP0.53
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (CID 10134189) is 3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is COc1c(N2CCC(CN)CC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The InChIKey is JASKKDJDJMQUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O3/c1-27-16-14-12(17(25)24(21)18(26)23(14)11-2-3-11)8-13(19)15(16)22-6-4-10(9-20)5-7-22/h8,10-11H,2-7,9,20-21H2,1H3.
What are the key properties of 3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 377.42 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[4-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 10134189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).