N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

C14H19F3N4O2 — CID 118742541

IUPACN-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1nc2c(c(NC3CCC3)n1)CCNCC2
InChIInChI=1S/C12H18N4.C2HF3O2/c1-2-9(3-1)16-12-10-4-6-13-7-5-11(10)14-8-15-12;3-2(4,5)1(6)7/h8-9,13H,1-7H2,(H,14,15,16);(H,6,7)
InChIKeyRNRNOHRNAVFBSG-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.76
Rot. Bonds2

About N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 118742541) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID118742541
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC NameN-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1nc2c(c(NC3CCC3)n1)CCNCC2
InChIInChI=1S/C12H18N4.C2HF3O2/c1-2-9(3-1)16-12-10-4-6-13-7-5-11(10)14-8-15-12;3-2(4,5)1(6)7/h8-9,13H,1-7H2,(H,14,15,16);(H,6,7)
InChIKeyRNRNOHRNAVFBSG-UHFFFAOYSA-N
XLogP1.76
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (CID 118742541) is N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1nc2c(c(NC3CCC3)n1)CCNCC2.
What is the InChIKey of N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RNRNOHRNAVFBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4.C2HF3O2/c1-2-9(3-1)16-12-10-4-6-13-7-5-11(10)14-8-15-12;3-2(4,5)1(6)7/h8-9,13H,1-7H2,(H,14,15,16);(H,6,7).
What are the key properties of N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 332.33 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).