[3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine

C20H27N3O2 — CID 90740957

IUPAC[3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine
SMILESNCc1cccc(-c2ncc(OCCCCC3CCOCC3)cn2)c1
InChIInChI=1S/C20H27N3O2/c21-13-17-5-3-6-18(12-17)20-22-14-19(15-23-20)25-9-2-1-4-16-7-10-24-11-8-16/h3,5-6,12,14-16H,1-2,4,7-11,13,21H2
InChIKeyZIBONFBXAGHPBG-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.58
Rot. Bonds8

About [3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine

[3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine (PubChem CID 90740957) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is [3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine
PubChem CID90740957
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name[3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine
SMILESNCc1cccc(-c2ncc(OCCCCC3CCOCC3)cn2)c1
InChIInChI=1S/C20H27N3O2/c21-13-17-5-3-6-18(12-17)20-22-14-19(15-23-20)25-9-2-1-4-16-7-10-24-11-8-16/h3,5-6,12,14-16H,1-2,4,7-11,13,21H2
InChIKeyZIBONFBXAGHPBG-UHFFFAOYSA-N
XLogP3.58
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(5-cyclopropylpyrimidin-2-yl)phenyl]methanamine
CID 105483157
5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine
CID 19083536
[3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine
CID 64696420
4-[2-[2-[3-(chloromethyl)phenyl]pyrimidin-5-yl]oxyethyl]morpholine;hydrochloride
CID 66985501
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
3-[2-(3-ethylphenyl)pyrimidin-5-yl]oxy-N-methylpropan-1-amine
CID 70876394
oxan-4-ylmethyl 3-(aminomethyl)benzoate
CID 62384374
1-(3,5-difluorophenyl)-3-[[3-[5-(oxan-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871363
3-[2-(oxan-4-yl)ethoxy]phenol
CID 59526880
2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
CID 19839593
[4-[3-(oxan-4-yloxy)propoxy]phenyl]methanamine
CID 61286758

Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine?
The IUPAC name of [3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine (CID 90740957) is [3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine.
What is the SMILES notation for [3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine?
The canonical SMILES for [3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine is NCc1cccc(-c2ncc(OCCCCC3CCOCC3)cn2)c1.
What is the InChIKey of [3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine?
The InChIKey is ZIBONFBXAGHPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c21-13-17-5-3-6-18(12-17)20-22-14-19(15-23-20)25-9-2-1-4-16-7-10-24-11-8-16/h3,5-6,12,14-16H,1-2,4,7-11,13,21H2.
What are the key properties of [3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine?
[3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine has a molecular weight of 341.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine is sourced from PubChem (CID 90740957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).