1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol

C12H17F3N4O — CID 56904691

IUPAC1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol
SMILESCc1nc2c(c(NCC(O)C(F)(F)F)n1)CCNCC2
InChIInChI=1S/C12H17F3N4O/c1-7-18-9-3-5-16-4-2-8(9)11(19-7)17-6-10(20)12(13,14)15/h10,16,20H,2-6H2,1H3,(H,17,18,19)
InChIKeyCJZMJKUHZUDRNF-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.81
Rot. Bonds3

About 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol

1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol (PubChem CID 56904691) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol
PubChem CID56904691
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol
SMILESCc1nc2c(c(NCC(O)C(F)(F)F)n1)CCNCC2
InChIInChI=1S/C12H17F3N4O/c1-7-18-9-3-5-16-4-2-8(9)11(19-7)17-6-10(20)12(13,14)15/h10,16,20H,2-6H2,1H3,(H,17,18,19)
InChIKeyCJZMJKUHZUDRNF-UHFFFAOYSA-N
XLogP0.81
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol (CID 56904691) is 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol is Cc1nc2c(c(NCC(O)C(F)(F)F)n1)CCNCC2.
What is the InChIKey of 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol?
The InChIKey is CJZMJKUHZUDRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-7-18-9-3-5-16-4-2-8(9)11(19-7)17-6-10(20)12(13,14)15/h10,16,20H,2-6H2,1H3,(H,17,18,19).
What are the key properties of 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol?
1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol has a molecular weight of 290.29 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 56904691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).