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

C15H18N4O — CID 136967152

IUPAC2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol
SMILESOc1ccccc1-c1ccnc(N2CCCNCC2)n1
InChIInChI=1S/C15H18N4O/c20-14-5-2-1-4-12(14)13-6-8-17-15(18-13)19-10-3-7-16-9-11-19/h1-2,4-6,8,16,20H,3,7,9-11H2
InChIKeyBKWCRZTYZFUVMS-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.65
Rot. Bonds2

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

2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol (PubChem CID 136967152) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol
PubChem CID136967152
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol
SMILESOc1ccccc1-c1ccnc(N2CCCNCC2)n1
InChIInChI=1S/C15H18N4O/c20-14-5-2-1-4-12(14)13-6-8-17-15(18-13)19-10-3-7-16-9-11-19/h1-2,4-6,8,16,20H,3,7,9-11H2
InChIKeyBKWCRZTYZFUVMS-UHFFFAOYSA-N
XLogP1.65
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimidine
CID 103278359
1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane
CID 103279542
4-(2,4-dichlorophenyl)-2-piperazin-1-ylpyrimidine
CID 103278321
4-(2,4-dimethylphenyl)-2-piperazin-1-ylpyrimidine
CID 82487669
4-piperazin-1-yl-2-piperidin-1-ylpyrimidine
CID 83724540
2-(1,4-diazepan-1-yl)-N,N-dimethylpyrimidin-4-amine
CID 121204943
2,4-di(piperazin-1-yl)pyrimidine
CID 6610945
4-(2,6-difluorophenyl)-2-piperazin-1-ylpyrimidine
CID 68575451
2-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]phenol
CID 117224423
2-(1,4-diazepan-1-yl)-N-ethylpyrimidin-4-amine
CID 121204945
4-(2-methylpyrazol-3-yl)-2-piperazin-1-ylpyrimidine
CID 106758887
2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol
CID 117224249

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol?
The IUPAC name of 2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol (CID 136967152) is 2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol.
What is the SMILES notation for 2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol?
The canonical SMILES for 2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol is Oc1ccccc1-c1ccnc(N2CCCNCC2)n1.
What is the InChIKey of 2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol?
The InChIKey is BKWCRZTYZFUVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c20-14-5-2-1-4-12(14)13-6-8-17-15(18-13)19-10-3-7-16-9-11-19/h1-2,4-6,8,16,20H,3,7,9-11H2.
What are the key properties of 2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol?
2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol has a molecular weight of 270.34 g/mol, XLogP of 1.65, 2 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-4-yl]phenol is sourced from PubChem (CID 136967152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).