N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine

C16H18BrN3S — CID 81424269

IUPACN-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine
SMILESBrc1ccc(-c2ncc3c(n2)CCC(CNC2CC2)C3)s1
InChIInChI=1S/C16H18BrN3S/c17-15-6-5-14(21-15)16-19-9-11-7-10(1-4-13(11)20-16)8-18-12-2-3-12/h5-6,9-10,12,18H,1-4,7-8H2
InChIKeyDHSNVNCIXNVZTJ-UHFFFAOYSA-N
MW364.31 g/mol
LogP3.82
Rot. Bonds4

About N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine

N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine (PubChem CID 81424269) has the molecular formula C16H18BrN3S and a molecular weight of 364.31 g/mol. Its IUPAC name is N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine
PubChem CID81424269
Molecular FormulaC16H18BrN3S
Molecular Weight364.31 g/mol
Exact Mass363.04
IUPAC NameN-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine
SMILESBrc1ccc(-c2ncc3c(n2)CCC(CNC2CC2)C3)s1
InChIInChI=1S/C16H18BrN3S/c17-15-6-5-14(21-15)16-19-9-11-7-10(1-4-13(11)20-16)8-18-12-2-3-12/h5-6,9-10,12,18H,1-4,7-8H2
InChIKeyDHSNVNCIXNVZTJ-UHFFFAOYSA-N
XLogP3.82
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine (CID 81424269) is N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine is Brc1ccc(-c2ncc3c(n2)CCC(CNC2CC2)C3)s1.
What is the InChIKey of N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine?
The InChIKey is DHSNVNCIXNVZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3S/c17-15-6-5-14(21-15)16-19-9-11-7-10(1-4-13(11)20-16)8-18-12-2-3-12/h5-6,9-10,12,18H,1-4,7-8H2.
What are the key properties of N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine?
N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine has a molecular weight of 364.31 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-bromothiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine is sourced from PubChem (CID 81424269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).