7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C18H20F3N3O2S — CID 155841830

IUPAC7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1nc2c(c(-c3ccsc3)n1)CCN(CC1CC1)CC2
InChIInChI=1S/C16H19N3S.C2HF3O2/c1-2-12(1)9-19-6-3-14-15(4-7-19)17-11-18-16(14)13-5-8-20-10-13;3-2(4,5)1(6)7/h5,8,10-12H,1-4,6-7,9H2;(H,6,7)
InChIKeyAUPDDFTXSSNZRR-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.65
Rot. Bonds3

About 7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 155841830) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID155841830
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1nc2c(c(-c3ccsc3)n1)CCN(CC1CC1)CC2
InChIInChI=1S/C16H19N3S.C2HF3O2/c1-2-12(1)9-19-6-3-14-15(4-7-19)17-11-18-16(14)13-5-8-20-10-13;3-2(4,5)1(6)7/h5,8,10-12H,1-4,6-7,9H2;(H,6,7)
InChIKeyAUPDDFTXSSNZRR-UHFFFAOYSA-N
XLogP3.65
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 155841830) is 7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1nc2c(c(-c3ccsc3)n1)CCN(CC1CC1)CC2.
What is the InChIKey of 7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is AUPDDFTXSSNZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S.C2HF3O2/c1-2-12(1)9-19-6-3-14-15(4-7-19)17-11-18-16(14)13-5-8-20-10-13;3-2(4,5)1(6)7/h5,8,10-12H,1-4,6-7,9H2;(H,6,7).
What are the key properties of 7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 399.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).