2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O4S — CID 155848184

IUPAC2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CNC2CCc3nc(NC4CC4)ncc3C2)c1
InChIInChI=1S/C16H20N4S.2C2HF3O2/c1-2-14(21-7-1)10-17-13-5-6-15-11(8-13)9-18-16(20-15)19-12-3-4-12;2*3-2(4,5)1(6)7/h1-2,7,9,12-13,17H,3-6,8,10H2,(H,18,19,20);2*(H,6,7)
InChIKeySOUGWKQOPYSIAJ-UHFFFAOYSA-N
MW528.48 g/mol
LogP4.03
Rot. Bonds5

About 2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)

2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848184) has the molecular formula C20H22F6N4O4S and a molecular weight of 528.48 g/mol. Its IUPAC name is 2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155848184
Molecular FormulaC20H22F6N4O4S
Molecular Weight528.48 g/mol
Exact Mass528.13
IUPAC Name2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CNC2CCc3nc(NC4CC4)ncc3C2)c1
InChIInChI=1S/C16H20N4S.2C2HF3O2/c1-2-14(21-7-1)10-17-13-5-6-15-11(8-13)9-18-16(20-15)19-12-3-4-12;2*3-2(4,5)1(6)7/h1-2,7,9,12-13,17H,3-6,8,10H2,(H,18,19,20);2*(H,6,7)
InChIKeySOUGWKQOPYSIAJ-UHFFFAOYSA-N
XLogP4.03
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5-aminothiophen-2-yl)-pyrimidin-2-yl]-m-tolyl-amine TFA salt
CID 86612624
N-[6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide
CID 160410710
N-benzyl-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826977
4-(4-Fluorophenyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155837100
2-N-benzyl-6-N-cyclopentyl-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155839616
7-(Cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155841830
4-(4-Fluorophenyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155845477
2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid
CID 155860597
N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 155861057
2-N-benzyl-6-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155862579
N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 155869088
2-(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-4-amine;2,2,2-trifluoroacetic acid
CID 166363819

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) (CID 155848184) is 2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CNC2CCc3nc(NC4CC4)ncc3C2)c1.
What is the InChIKey of 2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SOUGWKQOPYSIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S.2C2HF3O2/c1-2-14(21-7-1)10-17-13-5-6-15-11(8-13)9-18-16(20-15)19-12-3-4-12;2*3-2(4,5)1(6)7/h1-2,7,9,12-13,17H,3-6,8,10H2,(H,18,19,20);2*(H,6,7).
What are the key properties of 2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)?
2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).