(4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol

C13H22N4O — CID 164630413

IUPAC(4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol
SMILESCc1cnc(N2CCC[C@H](O)CC2)nc1N(C)C
InChIInChI=1S/C13H22N4O/c1-10-9-14-13(15-12(10)16(2)3)17-7-4-5-11(18)6-8-17/h9,11,18H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyLPPOZAWPFPEFFK-NSHDSACASA-N
MW250.35 g/mol
LogP1.20
Rot. Bonds2

About (4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol

(4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol (PubChem CID 164630413) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol
PubChem CID164630413
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol
SMILESCc1cnc(N2CCC[C@H](O)CC2)nc1N(C)C
InChIInChI=1S/C13H22N4O/c1-10-9-14-13(15-12(10)16(2)3)17-7-4-5-11(18)6-8-17/h9,11,18H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyLPPOZAWPFPEFFK-NSHDSACASA-N
XLogP1.20
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol?
The IUPAC name of (4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol (CID 164630413) is (4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol.
What is the SMILES notation for (4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol?
The canonical SMILES for (4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol is Cc1cnc(N2CCC[C@H](O)CC2)nc1N(C)C.
What is the InChIKey of (4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol?
The InChIKey is LPPOZAWPFPEFFK-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-9-14-13(15-12(10)16(2)3)17-7-4-5-11(18)6-8-17/h9,11,18H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol?
(4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol has a molecular weight of 250.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol is sourced from PubChem (CID 164630413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).