4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid

C16H22F3N7O2 — CID 155831186

IUPAC4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(NCc2cnc3n2CCNCC3)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N7.C2HF3O2/c1-20(2)14-7-12(18-10-19-14)16-8-11-9-17-13-3-4-15-5-6-21(11)13;3-2(4,5)1(6)7/h7,9-10,15H,3-6,8H2,1-2H3,(H,16,18,19);(H,6,7)
InChIKeyMQQZYPBNKGFIAY-UHFFFAOYSA-N
MW401.39 g/mol
LogP1.13
Rot. Bonds4

About 4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid

4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 155831186) has the molecular formula C16H22F3N7O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
PubChem CID155831186
Molecular FormulaC16H22F3N7O2
Molecular Weight401.39 g/mol
Exact Mass401.18
IUPAC Name4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(NCc2cnc3n2CCNCC3)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N7.C2HF3O2/c1-20(2)14-7-12(18-10-19-14)16-8-11-9-17-13-3-4-15-5-6-21(11)13;3-2(4,5)1(6)7/h7,9-10,15H,3-6,8H2,1-2H3,(H,16,18,19);(H,6,7)
InChIKeyMQQZYPBNKGFIAY-UHFFFAOYSA-N
XLogP1.13
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-N-[[7-(2-methoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 97390251
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
CID 97467288
6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 98616956
6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
CID 118742608
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
N-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118744510
N-(2-fluoropropyl)-4-imidazol-1-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154844904
(5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 154888996
1-[2-(2-Propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890002
3-(Piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826778
N,N-dimethyl-3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155831175
N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155835534

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid (CID 155831186) is 4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid is CN(C)c1cc(NCc2cnc3n2CCNCC3)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is MQQZYPBNKGFIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7.C2HF3O2/c1-20(2)14-7-12(18-10-19-14)16-8-11-9-17-13-3-4-15-5-6-21(11)13;3-2(4,5)1(6)7/h7,9-10,15H,3-6,8H2,1-2H3,(H,16,18,19);(H,6,7).
What are the key properties of 4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 401.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-6-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).