4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

C16H25F2N5O — CID 56896565

IUPAC4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESCOCCNc1nc2c(c(N3CCC(F)(F)CC3)n1)CCNCC2
InChIInChI=1S/C16H25F2N5O/c1-24-11-8-20-15-21-13-3-7-19-6-2-12(13)14(22-15)23-9-4-16(17,18)5-10-23/h19H,2-11H2,1H3,(H,20,21,22)
InChIKeyASSPHTKOWKVBID-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.46
Rot. Bonds5

About 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (PubChem CID 56896565) has the molecular formula C16H25F2N5O and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.

Molecular Properties

Compound Name4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
PubChem CID56896565
Molecular FormulaC16H25F2N5O
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Name4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESCOCCNc1nc2c(c(N3CCC(F)(F)CC3)n1)CCNCC2
InChIInChI=1S/C16H25F2N5O/c1-24-11-8-20-15-21-13-3-7-19-6-2-12(13)14(22-15)23-9-4-16(17,18)5-10-23/h19H,2-11H2,1H3,(H,20,21,22)
InChIKeyASSPHTKOWKVBID-UHFFFAOYSA-N
XLogP1.46
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (CID 56896565) is 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.
What is the SMILES notation for 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The canonical SMILES for 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is COCCNc1nc2c(c(N3CCC(F)(F)CC3)n1)CCNCC2.
What is the InChIKey of 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The InChIKey is ASSPHTKOWKVBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N5O/c1-24-11-8-20-15-21-13-3-7-19-6-2-12(13)14(22-15)23-9-4-16(17,18)5-10-23/h19H,2-11H2,1H3,(H,20,21,22).
What are the key properties of 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine has a molecular weight of 341.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is sourced from PubChem (CID 56896565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).