N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C19H29F6N5O4 — CID 155552060

IUPACN-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27N5.2C2HF3O2/c1-15(2,3)12-17-14-16-7-6-13(18-14)20-9-5-8-19(4)10-11-20;2*3-2(4,5)1(6)7/h6-7H,5,8-12H2,1-4H3,(H,16,17,18);2*(H,6,7)
InChIKeyOPBVCSJIFBNFSY-UHFFFAOYSA-N
MW505.46 g/mol
LogP3.34
Rot. Bonds3

About N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155552060) has the molecular formula C19H29F6N5O4 and a molecular weight of 505.46 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155552060
Molecular FormulaC19H29F6N5O4
Molecular Weight505.46 g/mol
Exact Mass505.21
IUPAC NameN-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27N5.2C2HF3O2/c1-15(2,3)12-17-14-16-7-6-13(18-14)20-9-5-8-19(4)10-11-20;2*3-2(4,5)1(6)7/h6-7H,5,8-12H2,1-4H3,(H,16,17,18);2*(H,6,7)
InChIKeyOPBVCSJIFBNFSY-UHFFFAOYSA-N
XLogP3.34
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155552060) is N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CN1CCCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OPBVCSJIFBNFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5.2C2HF3O2/c1-15(2,3)12-17-14-16-7-6-13(18-14)20-9-5-8-19(4)10-11-20;2*3-2(4,5)1(6)7/h6-7H,5,8-12H2,1-4H3,(H,16,17,18);2*(H,6,7).
What are the key properties of N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 505.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155552060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).