(5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C18H20F6N6O5 — CID 154888996

IUPAC(5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(C(=O)N2CCCN(c3ncccn3)CC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N6O.2C2HF3O2/c1-11-10-17-12(18-11)13(21)19-6-3-7-20(9-8-19)14-15-4-2-5-16-14;2*3-2(4,5)1(6)7/h2,4-5,10H,3,6-9H2,1H3,(H,17,18);2*(H,6,7)
InChIKeyDWMRRRKGIFWZIG-UHFFFAOYSA-N
MW514.38 g/mol
LogP2.13
Rot. Bonds2

About (5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

(5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888996) has the molecular formula C18H20F6N6O5 and a molecular weight of 514.38 g/mol. Its IUPAC name is (5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888996
Molecular FormulaC18H20F6N6O5
Molecular Weight514.38 g/mol
Exact Mass514.14
IUPAC Name(5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(C(=O)N2CCCN(c3ncccn3)CC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N6O.2C2HF3O2/c1-11-10-17-12(18-11)13(21)19-6-3-7-20(9-8-19)14-15-4-2-5-16-14;2*3-2(4,5)1(6)7/h2,4-5,10H,3,6-9H2,1H3,(H,17,18);2*(H,6,7)
InChIKeyDWMRRRKGIFWZIG-UHFFFAOYSA-N
XLogP2.13
TPSA152.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155536508
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
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
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 155842544
N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 155853751
1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4-(2-pyrimidinyl)-1,4-diazepane
CID 28358191
N-(1H-imidazol-5-ylmethyl)-2-[methyl(pyrimidin-2-yl)amino]acetamide
CID 65691192
1-(1H-imidazol-2-ylcarbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
CID 74251478
N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 90647609
N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide
CID 135111656

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 154888996) is (5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(C(=O)N2CCCN(c3ncccn3)CC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DWMRRRKGIFWZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O.2C2HF3O2/c1-11-10-17-12(18-11)13(21)19-6-3-7-20(9-8-19)14-15-4-2-5-16-14;2*3-2(4,5)1(6)7/h2,4-5,10H,3,6-9H2,1H3,(H,17,18);2*(H,6,7).
What are the key properties of (5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
(5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.38 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-imidazol-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).