4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid

C17H24F3N7O2 — CID 118742621

IUPAC4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESCN1CCc2ncc(CNc3cc(N(C)C)ncn3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N7.C2HF3O2/c1-20(2)15-8-13(18-11-19-15)16-9-12-10-17-14-4-5-21(3)6-7-22(12)14;3-2(4,5)1(6)7/h8,10-11H,4-7,9H2,1-3H3,(H,16,18,19);(H,6,7)
InChIKeyRECBPDGLQVAUDR-UHFFFAOYSA-N
MW415.42 g/mol
LogP1.47
Rot. Bonds4

About 4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid

4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 118742621) has the molecular formula C17H24F3N7O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
PubChem CID118742621
Molecular FormulaC17H24F3N7O2
Molecular Weight415.42 g/mol
Exact Mass415.19
IUPAC Name4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESCN1CCc2ncc(CNc3cc(N(C)C)ncn3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N7.C2HF3O2/c1-20(2)15-8-13(18-11-19-15)16-9-12-10-17-14-4-5-21(3)6-7-22(12)14;3-2(4,5)1(6)7/h8,10-11H,4-7,9H2,1-3H3,(H,16,18,19);(H,6,7)
InChIKeyRECBPDGLQVAUDR-UHFFFAOYSA-N
XLogP1.47
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid (CID 118742621) is 4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid is CN1CCc2ncc(CNc3cc(N(C)C)ncn3)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is RECBPDGLQVAUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7.C2HF3O2/c1-20(2)15-8-13(18-11-19-15)16-9-12-10-17-14-4-5-21(3)6-7-22(12)14;3-2(4,5)1(6)7/h8,10-11H,4-7,9H2,1-3H3,(H,16,18,19);(H,6,7).
What are the key properties of 4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 415.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).