(4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol

C14H21F3N4O — CID 164640981

IUPAC(4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol
SMILESCC1(C)C[C@@H](O)CCN(c2ncc(F)c(NCC(F)F)n2)C1
InChIInChI=1S/C14H21F3N4O/c1-14(2)5-9(22)3-4-21(8-14)13-19-6-10(15)12(20-13)18-7-11(16)17/h6,9,11,22H,3-5,7-8H2,1-2H3,(H,18,19,20)/t9-/m0/s1
InChIKeyCNXQMJBSGXNPAU-VIFPVBQESA-N
MW318.34 g/mol
LogP2.28
Rot. Bonds4

About (4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol

(4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol (PubChem CID 164640981) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is (4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol.

Molecular Properties

Compound Name(4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol
PubChem CID164640981
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name(4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol
SMILESCC1(C)C[C@@H](O)CCN(c2ncc(F)c(NCC(F)F)n2)C1
InChIInChI=1S/C14H21F3N4O/c1-14(2)5-9(22)3-4-21(8-14)13-19-6-10(15)12(20-13)18-7-11(16)17/h6,9,11,22H,3-5,7-8H2,1-2H3,(H,18,19,20)/t9-/m0/s1
InChIKeyCNXQMJBSGXNPAU-VIFPVBQESA-N
XLogP2.28
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol?
The IUPAC name of (4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol (CID 164640981) is (4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol.
What is the SMILES notation for (4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol?
The canonical SMILES for (4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol is CC1(C)C[C@@H](O)CCN(c2ncc(F)c(NCC(F)F)n2)C1.
What is the InChIKey of (4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol?
The InChIKey is CNXQMJBSGXNPAU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-14(2)5-9(22)3-4-21(8-14)13-19-6-10(15)12(20-13)18-7-11(16)17/h6,9,11,22H,3-5,7-8H2,1-2H3,(H,18,19,20)/t9-/m0/s1.
What are the key properties of (4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol?
(4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol has a molecular weight of 318.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol is sourced from PubChem (CID 164640981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).