4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C17H23N5O — CID 146193852

IUPAC4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2ccccc2CN)nc(N)n1
InChIInChI=1S/C17H23N5O/c1-12-9-16(21-17(19)20-12)22-7-4-8-23-11-15(22)14-6-3-2-5-13(14)10-18/h2-3,5-6,9,15H,4,7-8,10-11,18H2,1H3,(H2,19,20,21)
InChIKeyUZUATWYOTHYXLZ-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.79
Rot. Bonds3

About 4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146193852) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146193852
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2ccccc2CN)nc(N)n1
InChIInChI=1S/C17H23N5O/c1-12-9-16(21-17(19)20-12)22-7-4-8-23-11-15(22)14-6-3-2-5-13(14)10-18/h2-3,5-6,9,15H,4,7-8,10-11,18H2,1H3,(H2,19,20,21)
InChIKeyUZUATWYOTHYXLZ-UHFFFAOYSA-N
XLogP1.79
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[2-chloro-6-(methylsulfonylmethyl)-3-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215310
4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146193690
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444
4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 167006695
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215357
4-[(3S)-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215131
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215507
4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215465
4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215117
4-[(3R)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 162107543
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215146

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146193852) is 4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOCC2c2ccccc2CN)nc(N)n1.
What is the InChIKey of 4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is UZUATWYOTHYXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-12-9-16(21-17(19)20-12)22-7-4-8-23-11-15(22)14-6-3-2-5-13(14)10-18/h2-3,5-6,9,15H,4,7-8,10-11,18H2,1H3,(H2,19,20,21).
What are the key properties of 4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 313.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146193852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).