2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol

C16H20N4O — CID 117224249

IUPAC2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol
SMILESOc1ccccc1Cc1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C16H20N4O/c21-15-5-2-1-4-14(15)10-13-11-18-16(19-12-13)20-8-3-6-17-7-9-20/h1-2,4-5,11-12,17,21H,3,6-10H2
InChIKeyBPBWCVTWTJZGHP-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.57
Rot. Bonds3

About 2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol

2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol (PubChem CID 117224249) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol
PubChem CID117224249
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol
SMILESOc1ccccc1Cc1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C16H20N4O/c21-15-5-2-1-4-14(15)10-13-11-18-16(19-12-13)20-8-3-6-17-7-9-20/h1-2,4-5,11-12,17,21H,3,6-10H2
InChIKeyBPBWCVTWTJZGHP-UHFFFAOYSA-N
XLogP1.57
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol with MolForge

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Related Compounds

4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 764635
Phenol, 4-[(2,4-diamino-5-pyrimidinyl)methyl]-
CID 13112727
4-[(2,4-Diaminopyrimidin-5-yl)methyl]-2,6-dimethylphenol
CID 13112728
2,4-Diamino-5-(3,5-diethyl-4-hydroxybenzyl)pyrimidine
CID 13112734
4-[(2,4-Diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol
CID 13112736
4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dipropyl-phenol
CID 13112738
4-[(2,4-Diaminopyrimidin-5-yl)methyl]-2,6-di(propan-2-yl)phenol
CID 13112740
2,6-Ditert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]phenol
CID 13739857
4-[(2,4-Diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol
CID 14570148
3-(2,4-Diamino-pyrimidin-5-ylmethyl)-phenol
CID 10608757
4-[(2,4-Diaminopyrimidin-5-yl)methyl]-2-ethyl-6-methylphenol
CID 13112730
2-Tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol
CID 13112732

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol?
The IUPAC name of 2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol (CID 117224249) is 2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol.
What is the SMILES notation for 2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol?
The canonical SMILES for 2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol is Oc1ccccc1Cc1cnc(N2CCCNCC2)nc1.
What is the InChIKey of 2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol?
The InChIKey is BPBWCVTWTJZGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-15-5-2-1-4-14(15)10-13-11-18-16(19-12-13)20-8-3-6-17-7-9-20/h1-2,4-5,11-12,17,21H,3,6-10H2.
What are the key properties of 2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol?
2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol has a molecular weight of 284.36 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol is sourced from PubChem (CID 117224249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).