N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid)

C23H26F9N5O6 — CID 118747242

IUPACN-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCCN(C)c1ncnc2c1CCN(Cc1ccncc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5.3C2HF3O2/c1-3-21(2)17-15-6-10-22(11-7-16(15)19-13-20-17)12-14-4-8-18-9-5-14;3*3-2(4,5)1(6)7/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3;3*(H,6,7)
InChIKeyHTHYDNSNZXZGHZ-UHFFFAOYSA-N
MW639.47 g/mol
LogP3.83
Rot. Bonds4

About N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid)

N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747242) has the molecular formula C23H26F9N5O6 and a molecular weight of 639.47 g/mol. Its IUPAC name is N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747242
Molecular FormulaC23H26F9N5O6
Molecular Weight639.47 g/mol
Exact Mass639.17
IUPAC NameN-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCCN(C)c1ncnc2c1CCN(Cc1ccncc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5.3C2HF3O2/c1-3-21(2)17-15-6-10-22(11-7-16(15)19-13-20-17)12-14-4-8-18-9-5-14;3*3-2(4,5)1(6)7/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3;3*(H,6,7)
InChIKeyHTHYDNSNZXZGHZ-UHFFFAOYSA-N
XLogP3.83
TPSA157.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.47
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid) (CID 118747242) is N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid) is CCN(C)c1ncnc2c1CCN(Cc1ccncc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is HTHYDNSNZXZGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5.3C2HF3O2/c1-3-21(2)17-15-6-10-22(11-7-16(15)19-13-20-17)12-14-4-8-18-9-5-14;3*3-2(4,5)1(6)7/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3;3*(H,6,7).
What are the key properties of N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid)?
N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 639.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).