[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone

C16H23N7O2 — CID 74242672

IUPAC[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone
SMILESCCNc1ncc(CN2CCN(C(=O)c3ncc[nH]3)CC(O)C2)cn1
InChIInChI=1S/C16H23N7O2/c1-2-17-16-20-7-12(8-21-16)9-22-5-6-23(11-13(24)10-22)15(25)14-18-3-4-19-14/h3-4,7-8,13,24H,2,5-6,9-11H2,1H3,(H,18,19)(H,17,20,21)
InChIKeyGPFSCOOYMSTWSO-UHFFFAOYSA-N
MW345.41 g/mol
LogP-0.05
Rot. Bonds5

About [4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone

[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone (PubChem CID 74242672) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is [4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone
PubChem CID74242672
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone
SMILESCCNc1ncc(CN2CCN(C(=O)c3ncc[nH]3)CC(O)C2)cn1
InChIInChI=1S/C16H23N7O2/c1-2-17-16-20-7-12(8-21-16)9-22-5-6-23(11-13(24)10-22)15(25)14-18-3-4-19-14/h3-4,7-8,13,24H,2,5-6,9-11H2,1H3,(H,18,19)(H,17,20,21)
InChIKeyGPFSCOOYMSTWSO-UHFFFAOYSA-N
XLogP-0.05
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4-(2-pyrimidinyl)-1,4-diazepane
CID 28358191
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[methyl(pyrimidin-2-yl)amino]acetamide
CID 64511713
1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
CID 74241631
1-(1H-imidazol-2-ylcarbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
CID 74251478
1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol
CID 86284986
(6S)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
CID 97926271
[(6R)-4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone
CID 97929717
[(6S)-4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone
CID 97929718
(6R)-1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
CID 99977615
N-[2-(1H-imidazol-2-yl)ethyl]-2-[methyl(pyrimidin-2-yl)amino]acetamide
CID 116338479
N-[3-(1H-imidazol-2-yl)propyl]-2-[methyl(pyrimidin-2-yl)amino]acetamide
CID 116338791
2-{(1H-imidazol-2-ylmethyl)[(2-isopropyl-5-pyrimidinyl)methyl]amino}ethanol
CID 135089314

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone?
The IUPAC name of [4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone (CID 74242672) is [4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone.
What is the SMILES notation for [4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone?
The canonical SMILES for [4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone is CCNc1ncc(CN2CCN(C(=O)c3ncc[nH]3)CC(O)C2)cn1.
What is the InChIKey of [4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone?
The InChIKey is GPFSCOOYMSTWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-2-17-16-20-7-12(8-21-16)9-22-5-6-23(11-13(24)10-22)15(25)14-18-3-4-19-14/h3-4,7-8,13,24H,2,5-6,9-11H2,1H3,(H,18,19)(H,17,20,21).
What are the key properties of [4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone?
[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone has a molecular weight of 345.41 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-(1H-imidazol-2-yl)methanone is sourced from PubChem (CID 74242672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).