2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol

C18H22N4O — CID 75444809

IUPAC2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol
SMILESOC1c2ccccc2CC1N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C18H22N4O/c23-17-15-6-2-1-5-14(15)13-16(17)21-9-4-10-22(12-11-21)18-19-7-3-8-20-18/h1-3,5-8,16-17,23H,4,9-13H2
InChIKeyPRBUNCXHVUTBML-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.65
Rot. Bonds2

About 2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol

2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 75444809) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol
PubChem CID75444809
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol
SMILESOC1c2ccccc2CC1N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C18H22N4O/c23-17-15-6-2-1-5-14(15)13-16(17)21-9-4-10-22(12-11-21)18-19-7-3-8-20-18/h1-3,5-8,16-17,23H,4,9-13H2
InChIKeyPRBUNCXHVUTBML-UHFFFAOYSA-N
XLogP1.65
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-morpholin-4-yl-2,3-dihydro-1H-inden-1-ol
CID 58393444
2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyrimidine
CID 30982970
2-(4,4-dimethylpiperidin-1-yl)-2,3-dihydro-1H-inden-1-ol
CID 62930073
2-(3,4-dimethylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-ol
CID 63636093
5-fluoro-2-[4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]piperazin-1-yl]benzamide
CID 167938020
(3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol
CID 74236984
(1S,2S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-ol
CID 14126785
N-[1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methylpropanamide
CID 84598887
(1S)-2,3-dihydro-1H-indene-1,2-diol
CID 68820122
2-(3-ethyl-4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-ol
CID 63634001
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
2-[3-(2-hydroxyethoxy)piperidin-1-yl]-2,3-dihydro-1H-inden-1-ol
CID 86814537

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol (CID 75444809) is 2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol is OC1c2ccccc2CC1N1CCCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is PRBUNCXHVUTBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c23-17-15-6-2-1-5-14(15)13-16(17)21-9-4-10-22(12-11-21)18-19-7-3-8-20-18/h1-3,5-8,16-17,23H,4,9-13H2.
What are the key properties of 2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol?
2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 310.40 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 75444809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).