1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O5 — CID 171321301

IUPAC1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCC1(CN2CCCN(c3ncccn3)CC2)CCCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-16(6-2-3-13-21-16)14-19-9-5-10-20(12-11-19)15-17-7-4-8-18-15;2*3-2(4,5)1(6)7/h4,7-8H,2-3,5-6,9-14H2,1H3;2*(H,6,7)
InChIKeyXKLOQVHPSLMQFP-UHFFFAOYSA-N
MW518.46 g/mol
LogP3.21
Rot. Bonds3

About 1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171321301) has the molecular formula C20H28F6N4O5 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID171321301
Molecular FormulaC20H28F6N4O5
Molecular Weight518.46 g/mol
Exact Mass518.20
IUPAC Name1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCC1(CN2CCCN(c3ncccn3)CC2)CCCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-16(6-2-3-13-21-16)14-19-9-5-10-20(12-11-19)15-17-7-4-8-18-15;2*3-2(4,5)1(6)7/h4,7-8H,2-3,5-6,9-14H2,1H3;2*(H,6,7)
InChIKeyXKLOQVHPSLMQFP-UHFFFAOYSA-N
XLogP3.21
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(2-propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890002
2-[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopropyl]acetic acid
CID 65496738
9-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155860242
[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolan-3-yl]methanol
CID 62270019
[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopentyl]methanamine
CID 62262303
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 154885612
[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxetan-3-yl]methanol
CID 111976492
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
CID 80997447
2-[(5-methylfuran-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155840498

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (CID 171321301) is 1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is CC1(CN2CCCN(c3ncccn3)CC2)CCCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XKLOQVHPSLMQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.2C2HF3O2/c1-16(6-2-3-13-21-16)14-19-9-5-10-20(12-11-19)15-17-7-4-8-18-15;2*3-2(4,5)1(6)7/h4,7-8H,2-3,5-6,9-14H2,1H3;2*(H,6,7).
What are the key properties of 1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.46 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyloxan-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171321301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).