(5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol

C18H27N3O — CID 98329428

IUPAC(5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol
SMILESCc1cc(C)nc(N[C@@H](C)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)n1
InChIInChI=1S/C18H27N3O/c1-11-4-12(2)20-16(19-11)21-13(3)17-6-14-5-15(7-17)9-18(22,8-14)10-17/h4,13-15,22H,5-10H2,1-3H3,(H,19,20,21)/t13-,14-,15-,17?,18?/m0/s1
InChIKeyFMCJEZBUNQADHX-COTXFKEESA-N
MW301.43 g/mol
LogP3.23
Rot. Bonds3

About (5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol

(5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol (PubChem CID 98329428) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol.

Molecular Properties

Compound Name(5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol
PubChem CID98329428
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol
SMILESCc1cc(C)nc(N[C@@H](C)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)n1
InChIInChI=1S/C18H27N3O/c1-11-4-12(2)20-16(19-11)21-13(3)17-6-14-5-15(7-17)9-18(22,8-14)10-17/h4,13-15,22H,5-10H2,1-3H3,(H,19,20,21)/t13-,14-,15-,17?,18?/m0/s1
InChIKeyFMCJEZBUNQADHX-COTXFKEESA-N
XLogP3.23
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol?
The IUPAC name of (5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol (CID 98329428) is (5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol.
What is the SMILES notation for (5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol?
The canonical SMILES for (5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol is Cc1cc(C)nc(N[C@@H](C)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)n1.
What is the InChIKey of (5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol?
The InChIKey is FMCJEZBUNQADHX-COTXFKEESA-N. The full InChI is InChI=1S/C18H27N3O/c1-11-4-12(2)20-16(19-11)21-13(3)17-6-14-5-15(7-17)9-18(22,8-14)10-17/h4,13-15,22H,5-10H2,1-3H3,(H,19,20,21)/t13-,14-,15-,17?,18?/m0/s1.
What are the key properties of (5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol?
(5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol has a molecular weight of 301.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol is sourced from PubChem (CID 98329428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).