(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol

C20H28N4O — CID 99974314

IUPAC(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol
SMILESCCc1c(C)nc(C)nc1N1CCN(Cc2ccccc2)C[C@@H](O)C1
InChIInChI=1S/C20H28N4O/c1-4-19-15(2)21-16(3)22-20(19)24-11-10-23(13-18(25)14-24)12-17-8-6-5-7-9-17/h5-9,18,25H,4,10-14H2,1-3H3/t18-/m1/s1
InChIKeyMLUYYMFRFVHTKB-GOSISDBHSA-N
MW340.47 g/mol
LogP2.34
Rot. Bonds4

About (6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol

(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol (PubChem CID 99974314) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol
PubChem CID99974314
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol
SMILESCCc1c(C)nc(C)nc1N1CCN(Cc2ccccc2)C[C@@H](O)C1
InChIInChI=1S/C20H28N4O/c1-4-19-15(2)21-16(3)22-20(19)24-11-10-23(13-18(25)14-24)12-17-8-6-5-7-9-17/h5-9,18,25H,4,10-14H2,1-3H3/t18-/m1/s1
InChIKeyMLUYYMFRFVHTKB-GOSISDBHSA-N
XLogP2.34
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
(6R)-1-benzyl-4-(3-fluoro-2-pyridinyl)-1,4-diazepan-6-ol
CID 97281064
(6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
CID 97278299
1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol
CID 72919693
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
CID 97285618
1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
CID 72860692
(3R)-1-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 92565044
(6R)-1-benzyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-6-ol
CID 97278250
(6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol
CID 100599650
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 72878121
4-(4-benzyl-2-methylpiperazin-1-yl)-6-ethyl-2-methylpyrimidine
CID 133460996
2-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 98863888

Frequently Asked Questions

What is the IUPAC name of (6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol?
The IUPAC name of (6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol (CID 99974314) is (6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol.
What is the SMILES notation for (6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol?
The canonical SMILES for (6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol is CCc1c(C)nc(C)nc1N1CCN(Cc2ccccc2)C[C@@H](O)C1.
What is the InChIKey of (6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol?
The InChIKey is MLUYYMFRFVHTKB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N4O/c1-4-19-15(2)21-16(3)22-20(19)24-11-10-23(13-18(25)14-24)12-17-8-6-5-7-9-17/h5-9,18,25H,4,10-14H2,1-3H3/t18-/m1/s1.
What are the key properties of (6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol?
(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol has a molecular weight of 340.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol is sourced from PubChem (CID 99974314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).