4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine

C17H28N4O — CID 171357558

IUPAC4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine
SMILESCC1(C)CCCN(c2ccnc(N[C@H]3CCCOCC3)n2)C1
InChIInChI=1S/C17H28N4O/c1-17(2)8-4-10-21(13-17)15-6-9-18-16(20-15)19-14-5-3-11-22-12-7-14/h6,9,14H,3-5,7-8,10-13H2,1-2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyJDTOPCVESWDHGE-AWEZNQCLSA-N
MW304.44 g/mol
LogP3.08
Rot. Bonds3

About 4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine

4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine (PubChem CID 171357558) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine
PubChem CID171357558
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine
SMILESCC1(C)CCCN(c2ccnc(N[C@H]3CCCOCC3)n2)C1
InChIInChI=1S/C17H28N4O/c1-17(2)8-4-10-21(13-17)15-6-9-18-16(20-15)19-14-5-3-11-22-12-7-14/h6,9,14H,3-5,7-8,10-13H2,1-2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyJDTOPCVESWDHGE-AWEZNQCLSA-N
XLogP3.08
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine (CID 171357558) is 4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine is CC1(C)CCCN(c2ccnc(N[C@H]3CCCOCC3)n2)C1.
What is the InChIKey of 4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine?
The InChIKey is JDTOPCVESWDHGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N4O/c1-17(2)8-4-10-21(13-17)15-6-9-18-16(20-15)19-14-5-3-11-22-12-7-14/h6,9,14H,3-5,7-8,10-13H2,1-2H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of 4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine?
4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine has a molecular weight of 304.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylpiperidin-1-yl)-N-[(4S)-oxepan-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 171357558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).